diff test-data/createMSP_output_scans_all.msp @ 11:a90832e6acb2 draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea

--- a/test-data/createMSP_output_scans_all.msp	Thu Jun 27 12:40:06 2019 -0400
+++ b/test-data/createMSP_output_scans_all.msp	Fri Sep 13 11:57:28 2019 -0400
@@ -1,46 +1,46 @@
-RECORD_TITLE:  MZ:112.0507 | RT:67.5 | grpid:12 | file:1
+RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 112.050888061523	440629.6875	100
 
-RECORD_TITLE:  MZ:112.0507 | RT:67.6 | grpid:12 | file:2
+RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050880432129	565117.25	100
 126.53768157959	2499.31469726562	0.44
 
-RECORD_TITLE:  MZ:113.0347 | RT:83.4 | grpid:14 | file:1
+RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 113.034782409668	13262784	100
 
-RECORD_TITLE:  MZ:113.0347 | RT:83.6 | grpid:14 | file:2
+RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.999992370605	67035.0703125	0.84
 113.034805297852	7964904.5	100
 
-RECORD_TITLE:  MZ:113.0347 | RT:83.6 | grpid:14 | file:2
+RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 111.010963439941	2912.13012695312	1.32
@@ -53,22 +53,22 @@
 122.0078125	3665.08813476562	1.67
 133.994140625	1813.58288574219	0.82
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.7 | grpid:17 | file:1
+RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016784667969	3725.93701171875	3.82
 116.070854187012	97631.5859375	100
 116.107086181641	3945.32666015625	4.04
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.7 | grpid:17 | file:1
+RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 103.129020690918	4419.71240234375	0.25
@@ -76,22 +76,22 @@
 116.070899963379	1782171	100
 130.027648925781	4081.13793945312	0.23
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.7 | grpid:17 | file:1
+RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016830444336	14364.7841796875	9.61
 116.070922851562	149471.265625	100
 116.107421875	8359.9033203125	5.59
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.8 | grpid:17 | file:2
+RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 107.270111083984	1726.61291503906	1.71
@@ -99,91 +99,91 @@
 116.070892333984	100876.1328125	100
 116.107200622559	2424.61303710938	2.4
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.8 | grpid:17 | file:2
+RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 116.070892333984	1847702.625	100
 
-RECORD_TITLE:  MZ:116.0708 | RT:47.8 | grpid:17 | file:2
+RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
 XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 116.016609191895	4434.369140625	2.68
 116.070899963379	165623.640625	100
 116.107322692871	11372.48828125	6.87
 
-RECORD_TITLE:  MZ:132.1018 | RT:73.5 | grpid:41 | file:1
+RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 117.877166748047	5004.6640625	1.83
 132.101867675781	273406.25	100
 
-RECORD_TITLE:  MZ:132.1019 | RT:73.5 | grpid:41 | file:1
+RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 130.186950683594	121726.4453125	3.06
 132.102035522461	3973065.5	100
 
-RECORD_TITLE:  MZ:132.1019 | RT:73.5 | grpid:41 | file:1
+RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 1
 PK$PEAK: m/z int. rel.int.
 132.102142333984	77799.46875	100
 
-RECORD_TITLE:  MZ:132.1019 | RT:73.7 | grpid:41 | file:2
+RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 132.101989746094	402822.6875	100
 144.278900146484	7715.68994140625	1.92
 146.682891845703	7014.509765625	1.74
 
-RECORD_TITLE:  MZ:132.1018 | RT:73.7 | grpid:41 | file:2
+RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 104.964813232422	111113.6796875	3.34
 132.102066040039	3328366.75	100
 
-RECORD_TITLE:  MZ:132.1019 | RT:73.7 | grpid:41 | file:2
+RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457
 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
 XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 115.43724822998	2424.57958984375	3.61
 132.102035522461	67118.03125	100
 
-RECORD_TITLE:  MZ:137.0457 | RT:127 | grpid:47 | file:1
+RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.03524017334	25444.263671875	4.06
@@ -194,11 +194,11 @@
 137.045867919922	626313	100
 154.112442016602	2006.76232910156	0.32
 
-RECORD_TITLE:  MZ:137.0456 | RT:127 | grpid:47 | file:1
+RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.860054016113	30638.400390625	0.09
@@ -211,11 +211,11 @@
 137.045822143555	33090892	100
 138.030548095703	43127.65234375	0.13
 
-RECORD_TITLE:  MZ:137.0457 | RT:127.2 | grpid:47 | file:2
+RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 109.06566619873	2550.77392578125	0.31
@@ -226,11 +226,11 @@
 138.029312133789	2125.6455078125	0.25
 159.283874511719	2343.61376953125	0.28
 
-RECORD_TITLE:  MZ:137.0456 | RT:127.2 | grpid:47 | file:2
+RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 110.035171508789	541516.5625	4.44
@@ -240,11 +240,11 @@
 128.04508972168	18434.0234375	0.15
 137.045776367188	12204322	100
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.7 | grpid:48 | file:1
+RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.06037902832	154849	5.48
@@ -257,11 +257,11 @@
 149.295120239258	2391.84985351562	0.08
 154.050003051758	4839.1943359375	0.17
 
-RECORD_TITLE:  MZ:138.0549 | RT:50.7 | grpid:48 | file:1
+RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 110.060394287109	809952.625	6.12
@@ -270,11 +270,11 @@
 138.054916381836	13243313	100
 154.049591064453	40592.00390625	0.31
 
-RECORD_TITLE:  MZ:138.0547 | RT:50.7 | grpid:48 | file:1
+RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 104.561706542969	2237.48193359375	0.8
@@ -293,11 +293,11 @@
 151.918930053711	2187.79418945312	0.78
 154.676849365234	1895.96264648438	0.68
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.7 | grpid:48 | file:1
+RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.060348510742	36283.7578125	6.69
@@ -305,11 +305,11 @@
 138.018905639648	16821.951171875	3.1
 138.055023193359	542459.3125	100
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.8 | grpid:48 | file:2
+RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.060409545898	151747.359375	6.55
@@ -320,11 +320,11 @@
 154.049453735352	5643.62890625	0.24
 159.010818481445	2415.3876953125	0.1
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.8 | grpid:48 | file:2
+RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.060356140137	460011.53125	6.05
@@ -332,11 +332,11 @@
 138.054885864258	7605866.5	100
 154.049728393555	24022.63671875	0.32
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.8 | grpid:48 | file:2
+RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 110.060348510742	4069.12109375	5.01
@@ -349,11 +349,11 @@
 140.080047607422	3898.39721679688	4.8
 140.11799621582	2213.65893554688	2.73
 
-RECORD_TITLE:  MZ:138.0548 | RT:50.8 | grpid:48 | file:2
+RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
 XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 107.285202026367	2362.6787109375	0.64
@@ -364,11 +364,11 @@
 147.150115966797	2258.70825195312	0.61
 154.634841918945	2410.57446289062	0.66
 
-RECORD_TITLE:  MZ:138.0488 | RT:127 | grpid:49 | file:1
+RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 110.035133361816	4197.11962890625	1.03
@@ -379,11 +379,11 @@
 131.267166137695	2650.74243164062	0.65
 138.049896240234	408864.25	100
 
-RECORD_TITLE:  MZ:138.0488 | RT:126.4 | grpid:49 | file:2
+RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 111.032066345215	4279.24560546875	0.77
@@ -392,11 +392,11 @@
 137.396865844727	3584.59228515625	0.64
 138.05012512207	558628.8125	100
 
-RECORD_TITLE:  MZ:140.0681 | RT:46.2 | grpid:51 | file:1
+RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.959754943848	2408.8056640625	0.09
@@ -404,21 +404,21 @@
 140.068115234375	2649786.75	100
 143.032638549805	2735.88037109375	0.1
 
-RECORD_TITLE:  MZ:140.0681 | RT:46.3 | grpid:51 | file:2
+RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 114.089164733887	856653.625	10.81
 140.068130493164	7923872	100
 
-RECORD_TITLE:  MZ:146.1175 | RT:46.2 | grpid:62 | file:1
+RECORD_TITLE: MZ:146.1175 | RT:46.2 | grpid:62 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 101.070411682129	2306.69653320312	0.18
@@ -430,11 +430,11 @@
 146.117553710938	1311766.875	100
 147.075866699219	2905.49487304688	0.22
 
-RECORD_TITLE:  MZ:146.1173 | RT:46.2 | grpid:62 | file:1
+RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 100.021820068359	11993.6435546875	1.11
@@ -449,11 +449,11 @@
 146.117538452148	1075921.125	100
 150.785629272461	2500.5302734375	0.23
 
-RECORD_TITLE:  MZ:146.1174 | RT:46.3 | grpid:62 | file:2
+RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 108.055931091309	22471.4453125	0.13
@@ -462,11 +462,11 @@
 144.766357421875	23252.271484375	0.13
 146.117492675781	17260586	100
 
-RECORD_TITLE:  MZ:146.1174 | RT:46.3 | grpid:62 | file:2
+RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 100.021903991699	25367.83984375	9.16
@@ -479,11 +479,11 @@
 146.059906005859	12109.3056640625	4.37
 146.117568969727	277069.8125	100
 
-RECORD_TITLE:  MZ:147.0438 | RT:70.5 | grpid:63 | file:1
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.071250915527	3223.7529296875	0.09
@@ -498,11 +498,11 @@
 147.112701416016	13311.6767578125	0.39
 160.07568359375	11708.4287109375	0.34
 
-RECORD_TITLE:  MZ:147.0439 | RT:70.5 | grpid:63 | file:1
+RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.071273803711	4550.1181640625	0.14
@@ -519,11 +519,11 @@
 147.112838745117	14170.591796875	0.43
 160.075088500977	3768.91259765625	0.11
 
-RECORD_TITLE:  MZ:147.0438 | RT:70.6 | grpid:63 | file:2
+RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 101.071350097656	3549.74267578125	0.12
@@ -542,11 +542,11 @@
 152.669158935547	2885.892578125	0.1
 160.076049804688	3953.13061523438	0.13
 
-RECORD_TITLE:  MZ:147.0438 | RT:70.6 | grpid:63 | file:2
+RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.07152557373	2745.65698242188	0.08
@@ -563,11 +563,11 @@
 147.1123046875	5472.1298828125	0.16
 160.076309204102	3128.19555664062	0.09
 
-RECORD_TITLE:  MZ:148.0426 | RT:64.4 | grpid:66 | file:1
+RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.001251220703	418360.65625	27.27
@@ -586,11 +586,11 @@
 148.042633056641	1333085.75	86.9
 160.701766967773	2493.13793945312	0.16
 
-RECORD_TITLE:  MZ:148.0426 | RT:64.6 | grpid:66 | file:2
+RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.00122833252	571447.9375	28.8
@@ -606,11 +606,11 @@
 148.042617797852	1724357.375	86.91
 157.48600769043	2885.98486328125	0.15
 
-RECORD_TITLE:  MZ:149.0263 | RT:91.2 | grpid:67 | file:1
+RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.016586303711	38437.609375	1.57
@@ -636,11 +636,11 @@
 153.007186889648	12562.2216796875	0.51
 158.012786865234	17251.59375	0.7
 
-RECORD_TITLE:  MZ:149.0263 | RT:91.4 | grpid:67 | file:2
+RECORD_TITLE: MZ:149.0263 | RT:91.4 | grpid:67 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133
 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562
 XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 104.0166015625	32986.94921875	1.39
@@ -666,11 +666,11 @@
 153.007202148438	10810.724609375	0.45
 158.012619018555	19154.71875	0.81
 
-RECORD_TITLE:  MZ:150.0582 | RT:62.9 | grpid:68 | file:1
+RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 101.579109191895	20766.212890625	0.15
@@ -683,11 +683,11 @@
 150.058349609375	1694299.125	12.12
 155.097625732422	22783.2734375	0.16
 
-RECORD_TITLE:  MZ:150.0581 | RT:62.9 | grpid:68 | file:1
+RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.055458068848	51413.23828125	32.64
@@ -704,11 +704,11 @@
 150.112930297852	3834.1953125	2.43
 150.127395629883	4024.62670898438	2.56
 
-RECORD_TITLE:  MZ:150.0581 | RT:63.1 | grpid:68 | file:2
+RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.055381774902	4631614.5	28.68
@@ -719,11 +719,11 @@
 137.41633605957	30549.828125	0.19
 150.058288574219	1973325.5	12.22
 
-RECORD_TITLE:  MZ:150.0581 | RT:63.1 | grpid:68 | file:2
+RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.055404663086	43694.5078125	32.97
@@ -742,11 +742,11 @@
 150.112060546875	5071.3125	3.83
 150.128646850586	2830.20849609375	2.14
 
-RECORD_TITLE:  MZ:153.0405 | RT:84.2 | grpid:72 | file:1
+RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 108.01936340332	17292.517578125	0.21
@@ -760,11 +760,11 @@
 154.024642944336	3409293.75	42.1
 168.04069519043	26535.353515625	0.33
 
-RECORD_TITLE:  MZ:153.0403 | RT:84.2 | grpid:72 | file:1
+RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.120269775391	2219.037109375	0.27
@@ -795,11 +795,11 @@
 154.02473449707	408579.875	49.99
 158.011642456055	3504.88745117188	0.43
 
-RECORD_TITLE:  MZ:153.0405 | RT:84.4 | grpid:72 | file:2
+RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 108.019828796387	20524.515625	0.24
@@ -814,11 +814,11 @@
 168.039398193359	17989.896484375	0.21
 168.052719116211	10959.2880859375	0.13
 
-RECORD_TITLE:  MZ:153.0404 | RT:84.4 | grpid:72 | file:2
+RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 107.049018859863	2999.64233398438	0.2
@@ -842,11 +842,11 @@
 154.024673461914	665563	45.41
 165.999542236328	3401.4443359375	0.23
 
-RECORD_TITLE:  MZ:153.0406 | RT:84.4 | grpid:72 | file:2
+RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 107.085655212402	9505.548828125	0.42
@@ -871,11 +871,11 @@
 153.127258300781	6322.94384765625	0.28
 154.024642944336	1115687.625	49.28
 
-RECORD_TITLE:  MZ:156.0767 | RT:47.7 | grpid:75 | file:1
+RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.07160949707	359536.25	22.82
@@ -890,11 +890,11 @@
 157.045669555664	163497.828125	10.38
 157.080718994141	271646.8125	17.24
 
-RECORD_TITLE:  MZ:156.0767 | RT:47.7 | grpid:75 | file:1
+RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071533203125	31565072	100
@@ -906,11 +906,11 @@
 156.042053222656	2798386.5	8.87
 156.076690673828	4465763	14.15
 
-RECORD_TITLE:  MZ:156.0766 | RT:47.7 | grpid:75 | file:1
+RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 110.071617126465	103266.5625	22.61
@@ -926,11 +926,11 @@
 157.09797668457	3605.6943359375	0.79
 164.743133544922	2175.7744140625	0.48
 
-RECORD_TITLE:  MZ:156.0766 | RT:47.7 | grpid:75 | file:1
+RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 105.050170898438	2555.24609375	1.03
@@ -947,11 +947,11 @@
 157.097396850586	13967.23046875	5.61
 174.818969726562	2215.97583007812	0.89
 
-RECORD_TITLE:  MZ:156.0767 | RT:48.6 | grpid:75 | file:2
+RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.071617126465	361957.15625	21.9
@@ -966,11 +966,11 @@
 157.045822143555	162176.234375	9.81
 157.080718994141	300890.78125	18.2
 
-RECORD_TITLE:  MZ:156.0767 | RT:48.6 | grpid:75 | file:2
+RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071563720703	33750932	100
@@ -982,11 +982,11 @@
 156.042083740234	2323007.5	6.88
 156.076721191406	4835160	14.33
 
-RECORD_TITLE:  MZ:156.0766 | RT:48.6 | grpid:75 | file:2
+RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 110.071655273438	108305.28125	21.97
@@ -1003,11 +1003,11 @@
 157.120971679688	2555.38037109375	0.52
 163.923477172852	2484.58447265625	0.5
 
-RECORD_TITLE:  MZ:156.0766 | RT:48.6 | grpid:75 | file:2
+RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
 XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 107.847686767578	2009.65563964844	0.82
@@ -1027,11 +1027,11 @@
 157.097229003906	13970.564453125	5.71
 175.968795776367	2350.83203125	0.96
 
-RECORD_TITLE:  MZ:158.0924 | RT:43.9 | grpid:77 | file:1
+RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.091850280762	34783.19921875	10.7
@@ -1046,11 +1046,11 @@
 158.153823852539	69871.78125	21.49
 159.077056884766	3031.5615234375	0.93
 
-RECORD_TITLE:  MZ:158.0924 | RT:44.1 | grpid:77 | file:2
+RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 102.091728210449	38012.30078125	14
@@ -1067,32 +1067,32 @@
 159.076904296875	3193.85131835938	1.18
 159.090621948242	2369.67138671875	0.87
 
-RECORD_TITLE:  MZ:164.9301 | RT:40.2 | grpid:88 | file:1
+RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 113.554153442383	2184.888671875	0.2
 164.930191040039	1087757.25	100
 165.09033203125	2780.28442382812	0.26
 
-RECORD_TITLE:  MZ:164.9301 | RT:40.3 | grpid:88 | file:2
+RECORD_TITLE: MZ:164.9301 | RT:40.3 | grpid:88 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784
 XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 140.266235351562	2726.23486328125	0.26
 164.930282592773	1068471.625	100
 
-RECORD_TITLE:  MZ:165.0545 | RT:70.5 | grpid:89 | file:1
+RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.047622680664	7486.65576171875	0.14
@@ -1111,11 +1111,11 @@
 164.070602416992	15849.2646484375	0.3
 165.054550170898	263223.46875	4.98
 
-RECORD_TITLE:  MZ:165.0544 | RT:70.5 | grpid:89 | file:1
+RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.054786682129	27086.0703125	3.95
@@ -1133,11 +1133,11 @@
 165.054626464844	38177.86328125	5.56
 165.091033935547	3725.4970703125	0.54
 
-RECORD_TITLE:  MZ:165.0545 | RT:70.6 | grpid:89 | file:2
+RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.539291381836	3935.75927734375	0.04
@@ -1157,11 +1157,11 @@
 164.070022583008	30664.130859375	0.3
 165.054534912109	567130.625	5.55
 
-RECORD_TITLE:  MZ:170.0923 | RT:61.4 | grpid:97 | file:1
+RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 107.060882568359	13947.8642578125	0.27
@@ -1183,11 +1183,11 @@
 170.092407226562	1208969.5	23.27
 180.280914306641	3006.041015625	0.06
 
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:1
+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 107.060668945312	16450.158203125	0.28
@@ -1202,11 +1202,11 @@
 153.075302124023	6579.4365234375	0.11
 170.092330932617	1301886.75	21.86
 
-RECORD_TITLE:  MZ:170.0922 | RT:61.4 | grpid:97 | file:1
+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 105.145324707031	2245.89477539062	0.1
@@ -1225,11 +1225,11 @@
 176.97477722168	2473.40576171875	0.11
 182.148513793945	2651.91015625	0.12
 
-RECORD_TITLE:  MZ:170.0922 | RT:61.5 | grpid:97 | file:2
+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 107.060768127441	15373.5869140625	0.24
@@ -1257,11 +1257,11 @@
 175.105651855469	2735.99536132812	0.04
 184.918167114258	2798.25317382812	0.04
 
-RECORD_TITLE:  MZ:170.0922 | RT:61.5 | grpid:97 | file:2
+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 107.060707092285	18156.0234375	0.31
@@ -1279,11 +1279,11 @@
 164.813598632812	4068.50659179688	0.07
 170.092330932617	1292886.25	21.84
 
-RECORD_TITLE:  MZ:170.0922 | RT:61.5 | grpid:97 | file:2
+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 101.621025085449	2269.9384765625	0.09
@@ -1299,11 +1299,11 @@
 163.20768737793	2920.42114257812	0.12
 170.092361450195	564725.8125	22.85
 
-RECORD_TITLE:  MZ:178.0585 | RT:45.4 | grpid:106 | file:1
+RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042701721191	18699.494140625	1.23
@@ -1315,11 +1315,11 @@
 161.032012939453	5340.20654296875	0.35
 178.058624267578	1521016.25	100
 
-RECORD_TITLE:  MZ:178.0585 | RT:45.5 | grpid:106 | file:2
+RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
 XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 105.042724609375	14917.9775390625	0.99
@@ -1331,11 +1331,11 @@
 178.058654785156	1500183.125	100
 182.990447998047	3695.43188476562	0.25
 
-RECORD_TITLE:  MZ:182.0809 | RT:70.5 | grpid:114 | file:1
+RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.054595947266	103726.984375	1.11
@@ -1353,11 +1353,11 @@
 165.054504394531	3043035.5	32.59
 182.081039428711	308739.4375	3.31
 
-RECORD_TITLE:  MZ:182.081 | RT:70.5 | grpid:114 | file:1
+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.320121765137	9264.521484375	0.14
@@ -1381,11 +1381,11 @@
 182.080993652344	193054.875	2.98
 203.00358581543	10252.1640625	0.16
 
-RECORD_TITLE:  MZ:182.081 | RT:70.5 | grpid:114 | file:1
+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 113.060180664062	9484.7177734375	3.56
@@ -1402,11 +1402,11 @@
 184.073364257812	148342.21875	55.75
 184.096908569336	155832.015625	58.56
 
-RECORD_TITLE:  MZ:182.081 | RT:70.6 | grpid:114 | file:2
+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054618835449	198073.015625	1.2
@@ -1425,11 +1425,11 @@
 165.054565429688	5599976	34
 182.081069946289	506954.8125	3.08
 
-RECORD_TITLE:  MZ:182.081 | RT:70.6 | grpid:114 | file:2
+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 103.054634094238	77368.390625	1.14
@@ -1448,11 +1448,11 @@
 182.0810546875	217155.296875	3.19
 186.324645996094	11166.697265625	0.16
 
-RECORD_TITLE:  MZ:182.081 | RT:70.6 | grpid:114 | file:2
+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 104.10750579834	3364.56030273438	1.07
@@ -1479,11 +1479,11 @@
 184.132873535156	5425.24560546875	1.73
 187.940414428711	2508.79296875	0.8
 
-RECORD_TITLE:  MZ:189.1232 | RT:49.2 | grpid:127 | file:1
+RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 115.086784362793	8240.8359375	2.82
@@ -1498,11 +1498,11 @@
 189.123382568359	82376.6484375	28.2
 189.135848999023	52375.484375	17.93
 
-RECORD_TITLE:  MZ:189.1232 | RT:50.1 | grpid:127 | file:2
+RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 115.08699798584	16498.677734375	14.45
@@ -1520,11 +1520,11 @@
 189.159866333008	3757.07299804688	3.29
 207.453216552734	2729.31713867188	2.39
 
-RECORD_TITLE:  MZ:191.0402 | RT:41.7 | grpid:131 | file:1
+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 120.065925598145	23138.59765625	3.5
@@ -1541,11 +1541,11 @@
 191.076614379883	660586.1875	100
 192.024291992188	2978.47924804688	0.45
 
-RECORD_TITLE:  MZ:191.0402 | RT:41.7 | grpid:131 | file:1
+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055480957031	2989.11010742188	0.46
@@ -1559,11 +1559,11 @@
 191.040267944336	584111.625	89.74
 191.076553344727	650886.125	100
 
-RECORD_TITLE:  MZ:191.0402 | RT:41.7 | grpid:131 | file:1
+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
 XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055397033691	6061.30029296875	0.19
@@ -1578,11 +1578,11 @@
 191.040267944336	3217774.75	100
 191.076446533203	999525	31.06
 
-RECORD_TITLE:  MZ:192.0687 | RT:121.8 | grpid:134 | file:2
+RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	3442.68041992188	4.92
@@ -1595,22 +1595,22 @@
 181.562118530273	2402.322265625	3.43
 193.007995605469	2239.99389648438	3.2
 
-RECORD_TITLE:  MZ:194.0325 | RT:45.4 | grpid:136 | file:1
+RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 103.315864562988	2078.95581054688	54.54
 158.081451416016	3618.328125	94.92
 194.032531738281	3812.11279296875	100
 
-RECORD_TITLE:  MZ:194.0325 | RT:45.5 | grpid:136 | file:2
+RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
 XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 125.504974365234	2372.77172851562	68.39
@@ -1619,11 +1619,11 @@
 158.080490112305	2836.72119140625	81.76
 194.032562255859	3469.51000976562	100
 
-RECORD_TITLE:  MZ:200.0405 | RT:43.9 | grpid:143 | file:1
+RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 117.042617797852	6342.0810546875	0.31
@@ -1640,11 +1640,11 @@
 200.040573120117	2027070.25	100
 207.421112060547	3210.24487304688	0.16
 
-RECORD_TITLE:  MZ:200.0405 | RT:44.1 | grpid:143 | file:2
+RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 112.010238647461	2995.43188476562	0.14
@@ -1660,11 +1660,11 @@
 183.013336181641	3542.32104492188	0.17
 200.040573120117	2105842.25	100
 
-RECORD_TITLE:  MZ:203.1388 | RT:72 | grpid:150 | file:1
+RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 116.071075439453	28803.224609375	60.28
@@ -1677,11 +1677,11 @@
 203.139312744141	47779.91796875	100
 203.152862548828	19752.5390625	41.34
 
-RECORD_TITLE:  MZ:203.1388 | RT:72 | grpid:150 | file:1
+RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 116.071235656738	12503.8623046875	3.04
@@ -1696,11 +1696,11 @@
 203.138000488281	101691.2578125	24.7
 204.817932128906	6029.38134765625	1.46
 
-RECORD_TITLE:  MZ:203.1389 | RT:72.2 | grpid:150 | file:2
+RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 116.071044921875	37608.42578125	75.04
@@ -1713,11 +1713,11 @@
 203.135681152344	50118	100
 203.152633666992	15789.306640625	31.5
 
-RECORD_TITLE:  MZ:203.1388 | RT:72.2 | grpid:150 | file:2
+RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 110.816787719727	6078.2109375	1.77
@@ -1731,11 +1731,11 @@
 203.137939453125	117729.3359375	34.26
 211.507141113281	6815.84912109375	1.98
 
-RECORD_TITLE:  MZ:203.1389 | RT:72.2 | grpid:150 | file:2
+RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 103.739540100098	2113.5478515625	3.41
@@ -1748,11 +1748,11 @@
 203.152069091797	2885.97534179688	4.66
 203.184020996094	3411.0810546875	5.51
 
-RECORD_TITLE:  MZ:204.1228 | RT:56.8 | grpid:152 | file:1
+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 103.039390563965	2626.12426757812	0.95
@@ -1774,11 +1774,11 @@
 204.123031616211	275347.34375	100
 204.139114379883	14696.998046875	5.34
 
-RECORD_TITLE:  MZ:204.1228 | RT:56.8 | grpid:152 | file:1
+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.039367675781	21870.412109375	0.83
@@ -1796,11 +1796,11 @@
 186.09455871582	4524.0029296875	0.17
 204.122924804688	2628368.75	100
 
-RECORD_TITLE:  MZ:204.1228 | RT:56.8 | grpid:152 | file:1
+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039352416992	4378.82373046875	0.71
@@ -1815,11 +1815,11 @@
 162.076110839844	5740.85400390625	0.93
 204.122970581055	616905.6875	100
 
-RECORD_TITLE:  MZ:204.1228 | RT:56.9 | grpid:152 | file:2
+RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039604187012	44728.91015625	0.48
@@ -1834,11 +1834,11 @@
 173.963897705078	26845.693359375	0.29
 204.123001098633	9339472	100
 
-RECORD_TITLE:  MZ:204.1229 | RT:56.9 | grpid:152 | file:2
+RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
 XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.024070739746	2549.65844726562	1.04
@@ -1859,11 +1859,11 @@
 186.56770324707	2513.05346679688	1.02
 204.122970581055	245349.390625	100
 
-RECORD_TITLE:  MZ:207.0141 | RT:41.8 | grpid:158 | file:2
+RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
 XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 102.055213928223	14664.9248046875	10.68
@@ -1886,11 +1886,11 @@
 207.098617553711	2919.48852539062	2.13
 207.174377441406	3961.92211914062	2.88
 
-RECORD_TITLE:  MZ:214.0642 | RT:55.4 | grpid:172 | file:2
+RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
 XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 100.022003173828	18210.814453125	0.48
@@ -1908,11 +1908,11 @@
 197.093124389648	3679.029296875	0.1
 214.064468383789	307880.84375	8.16
 
-RECORD_TITLE:  MZ:218.1385 | RT:89.6 | grpid:180 | file:1
+RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 114.196754455566	2545.52612304688	48.44
@@ -1923,11 +1923,11 @@
 212.81819152832	2699.35546875	51.36
 218.139175415039	3092.53271484375	58.84
 
-RECORD_TITLE:  MZ:218.1385 | RT:89.6 | grpid:180 | file:1
+RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 107.803031921387	3178.51293945312	0.64
@@ -1940,11 +1940,11 @@
 185.185729980469	3402.84643554688	0.69
 218.138641357422	493206.28125	100
 
-RECORD_TITLE:  MZ:218.1385 | RT:89.6 | grpid:180 | file:1
+RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.753799438477	2581.81909179688	14.41
@@ -1956,11 +1956,11 @@
 201.022094726562	4046.00170898438	22.58
 218.138198852539	8636.0166015625	48.19
 
-RECORD_TITLE:  MZ:218.1384 | RT:89.8 | grpid:180 | file:2
+RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.819732666016	2238.61181640625	20.27
@@ -1976,11 +1976,11 @@
 228.109329223633	2880.83715820312	26.09
 235.270477294922	2572.39428710938	23.3
 
-RECORD_TITLE:  MZ:218.1385 | RT:89.8 | grpid:180 | file:2
+RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 134.753372192383	3845.90234375	0.73
@@ -1991,11 +1991,11 @@
 218.07666015625	8092.6728515625	1.54
 218.138702392578	525536.25	100
 
-RECORD_TITLE:  MZ:218.1385 | RT:89.8 | grpid:180 | file:2
+RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
 XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 104.22509765625	2301.33154296875	10.31
@@ -2006,11 +2006,11 @@
 218.138671875	14387.341796875	64.48
 231.611038208008	2540.31982421875	11.39
 
-RECORD_TITLE:  MZ:219.1337 | RT:84.2 | grpid:182 | file:1
+RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 117.065925598145	4331.37890625	0.21
@@ -2031,11 +2031,11 @@
 219.133941650391	199327.734375	9.85
 219.174087524414	297299.6875	14.7
 
-RECORD_TITLE:  MZ:219.1337 | RT:83.6 | grpid:182 | file:2
+RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 105.063270568848	4203.001953125	0.18
@@ -2056,11 +2056,11 @@
 219.174209594727	327119.375	13.88
 222.249847412109	3721.74389648438	0.16
 
-RECORD_TITLE:  MZ:227.1137 | RT:46.9 | grpid:199 | file:1
+RECORD_TITLE: MZ:227.1137 | RT:46.9 | grpid:199 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 109.063865661621	3976.69848632812	0.08
@@ -2092,11 +2092,11 @@
 224.923370361328	3780.64306640625	0.07
 227.113647460938	218042	4.23
 
-RECORD_TITLE:  MZ:227.1135 | RT:46.9 | grpid:199 | file:1
+RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071594238281	3455085.75	100
@@ -2126,11 +2126,11 @@
 227.097503662109	23334.078125	0.68
 227.117202758789	104483.0078125	3.02
 
-RECORD_TITLE:  MZ:227.1137 | RT:47.1 | grpid:199 | file:2
+RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 109.063323974609	4221.65771484375	0.07
@@ -2162,11 +2162,11 @@
 210.087127685547	946560.0625	16.32
 227.113571166992	237832.515625	4.1
 
-RECORD_TITLE:  MZ:227.1135 | RT:47.1 | grpid:199 | file:2
+RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
 XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.071632385254	4015777.25	100
@@ -2196,11 +2196,11 @@
 210.087265014648	682425.875	16.99
 227.117202758789	149649.421875	3.73
 
-RECORD_TITLE:  MZ:229.1545 | RT:110.4 | grpid:205 | file:1
+RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 124.07585144043	3996.03637695312	1.8
@@ -2208,11 +2208,11 @@
 142.086273193359	59200.7578125	26.68
 229.154678344727	221890.109375	100
 
-RECORD_TITLE:  MZ:229.1544 | RT:110.4 | grpid:205 | file:1
+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 113.684791564941	2837.75732421875	0.09
@@ -2231,11 +2231,11 @@
 183.11279296875	157506.125	5.2
 229.154556274414	3026336.75	100
 
-RECORD_TITLE:  MZ:229.1544 | RT:110.4 | grpid:205 | file:1
+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 112.469497680664	3008.18212890625	0.15
@@ -2253,11 +2253,11 @@
 188.466903686523	2877.20971679688	0.14
 229.154541015625	1992422	100
 
-RECORD_TITLE:  MZ:229.1545 | RT:110.4 | grpid:205 | file:1
+RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 108.366012573242	2389.92602539062	8.14
@@ -2265,11 +2265,11 @@
 228.946487426758	2862.51293945312	9.76
 229.154830932617	29343.333984375	100
 
-RECORD_TITLE:  MZ:229.1545 | RT:110.6 | grpid:205 | file:2
+RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.449501037598	2561.81323242188	1.06
@@ -2281,11 +2281,11 @@
 229.154678344727	240741.890625	100
 229.234664916992	3307.47534179688	1.37
 
-RECORD_TITLE:  MZ:229.1544 | RT:110.6 | grpid:205 | file:2
+RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.823776245117	3158.60302734375	0.08
@@ -2302,11 +2302,11 @@
 183.112701416016	201120.578125	5.36
 229.154495239258	3749332.75	100
 
-RECORD_TITLE:  MZ:229.1544 | RT:110.6 | grpid:205 | file:2
+RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 114.055229187012	60647.390625	2.82
@@ -2325,21 +2325,21 @@
 211.416717529297	2697.9521484375	0.13
 229.154586791992	2148494.25	100
 
-RECORD_TITLE:  MZ:229.1545 | RT:110.6 | grpid:205 | file:2
+RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
 XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 226.508209228516	2416.11083984375	10.15
 229.154418945312	23813.91015625	100
 
-RECORD_TITLE:  MZ:230.1385 | RT:116.8 | grpid:206 | file:1
+RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 129.741027832031	2646.4072265625	4.45
@@ -2351,11 +2351,11 @@
 230.138336181641	16945.2265625	28.49
 230.158309936523	59480.609375	100
 
-RECORD_TITLE:  MZ:230.1384 | RT:116.8 | grpid:206 | file:1
+RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 100.23999786377	2375.47680664062	3.67
@@ -2376,11 +2376,11 @@
 230.157638549805	8235.0732421875	12.73
 252.623626708984	2589.5390625	4
 
-RECORD_TITLE:  MZ:230.1385 | RT:117 | grpid:206 | file:2
+RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 121.085006713867	2832.43310546875	4.35
@@ -2391,11 +2391,11 @@
 230.138427734375	11488.73828125	17.66
 230.157989501953	65046.7734375	100
 
-RECORD_TITLE:  MZ:230.1384 | RT:117 | grpid:206 | file:2
+RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 103.442092895508	2566.20703125	9.14
@@ -2404,11 +2404,11 @@
 199.904586791992	2728.13745117188	9.72
 230.13835144043	28067.6171875	100
 
-RECORD_TITLE:  MZ:230.1384 | RT:117 | grpid:206 | file:2
+RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
 XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 118.637107849121	2638.11669921875	2.56
@@ -2425,11 +2425,11 @@
 230.138137817383	103036.0625	100
 230.155090332031	8631.9453125	8.38
 
-RECORD_TITLE:  MZ:231.1699 | RT:130.8 | grpid:209 | file:1
+RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 111.466903686523	3197.19702148438	13.95
@@ -2440,11 +2440,11 @@
 185.16487121582	4451.75	19.42
 231.170959472656	13349.1865234375	58.23
 
-RECORD_TITLE:  MZ:231.1699 | RT:131.1 | grpid:209 | file:2
+RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 116.427024841309	2544.30590820312	8.85
@@ -2454,11 +2454,11 @@
 231.170867919922	12690.720703125	44.13
 242.216293334961	3109.39599609375	10.81
 
-RECORD_TITLE:  MZ:233.1493 | RT:66.7 | grpid:214 | file:1
+RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055320739746	46058.9453125	28.46
@@ -2473,11 +2473,11 @@
 230.603881835938	2980.03857421875	1.84
 233.149765014648	42429.27734375	26.21
 
-RECORD_TITLE:  MZ:233.1492 | RT:66.7 | grpid:214 | file:1
+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	86910.296875	28.65
@@ -2491,11 +2491,11 @@
 215.139175415039	48739.20703125	16.07
 233.149841308594	30125.052734375	9.93
 
-RECORD_TITLE:  MZ:233.1491 | RT:66.7 | grpid:214 | file:1
+RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071334838867	100605.4296875	17.83
@@ -2522,11 +2522,11 @@
 233.149459838867	93581.796875	16.58
 233.250183105469	2942.49877929688	0.52
 
-RECORD_TITLE:  MZ:233.1493 | RT:66.7 | grpid:214 | file:1
+RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 101.071556091309	2493.814453125	7.69
@@ -2539,11 +2539,11 @@
 233.149673461914	5084.97900390625	15.68
 253.858108520508	2743.083984375	8.46
 
-RECORD_TITLE:  MZ:233.1493 | RT:67.6 | grpid:214 | file:2
+RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 102.055397033691	51696.87890625	30.83
@@ -2556,11 +2556,11 @@
 215.138793945312	25857.91796875	15.42
 233.14973449707	36328.3828125	21.66
 
-RECORD_TITLE:  MZ:233.1492 | RT:67.6 | grpid:214 | file:2
+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 102.055374145508	93276.1875	32.65
@@ -2574,11 +2574,11 @@
 215.139358520508	40721.81640625	14.25
 233.149688720703	38054.04296875	13.32
 
-RECORD_TITLE:  MZ:233.1492 | RT:67.6 | grpid:214 | file:2
+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071342468262	97423.7578125	16.65
@@ -2605,11 +2605,11 @@
 233.149444580078	86856.4140625	14.84
 233.187530517578	3770.36254882812	0.64
 
-RECORD_TITLE:  MZ:233.1492 | RT:67.6 | grpid:214 | file:2
+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
 XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 125.827949523926	2453.33764648438	9.08
@@ -2620,11 +2620,11 @@
 233.150588989258	3492.63256835938	12.92
 233.190063476562	2942.85205078125	10.89
 
-RECORD_TITLE:  MZ:244.9539 | RT:41 | grpid:234 | file:1
+RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453
 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 104.992713928223	340494.65625	100
@@ -2638,11 +2638,11 @@
 204.922775268555	61411.63671875	18.04
 216.667694091797	2451.92456054688	0.72
 
-RECORD_TITLE:  MZ:244.9538 | RT:41.1 | grpid:234 | file:2
+RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
 XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 104.992698669434	416298.96875	100
@@ -2655,11 +2655,11 @@
 186.99592590332	4615.99462890625	1.11
 204.922622680664	49536.19921875	11.9
 
-RECORD_TITLE:  MZ:245.0764 | RT:83.4 | grpid:235 | file:1
+RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 102.847290039062	7233.47998046875	0.33
@@ -2671,11 +2671,11 @@
 183.691345214844	6732.88623046875	0.31
 245.160766601562	16266.2109375	0.75
 
-RECORD_TITLE:  MZ:245.0765 | RT:83.6 | grpid:235 | file:2
+RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 103.039436340332	8101.8408203125	0.42
@@ -2688,11 +2688,11 @@
 245.160354614258	20578.3828125	1.06
 269.657653808594	5373.13623046875	0.28
 
-RECORD_TITLE:  MZ:246.1445 | RT:56 | grpid:238 | file:1
+RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 100.075866699219	14307.3046875	1.48
@@ -2735,11 +2735,11 @@
 246.142868041992	33020.84375	3.42
 246.180923461914	44765.84375	4.63
 
-RECORD_TITLE:  MZ:246.1446 | RT:56.2 | grpid:238 | file:2
+RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
 XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 40
 PK$PEAK: m/z int. rel.int.
 100.076126098633	13507.232421875	1.34
@@ -2783,11 +2783,11 @@
 246.202621459961	5074.580078125	0.5
 262.875	3137.12841796875	0.31
 
-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:1
+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071533203125	4915.9921875	2.23
@@ -2821,11 +2821,11 @@
 247.12890625	16844.4296875	7.64
 247.185424804688	4080.24975585938	1.85
 
-RECORD_TITLE:  MZ:247.1286 | RT:62.9 | grpid:241 | file:1
+RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 109.101608276367	2677.603515625	10.74
@@ -2844,11 +2844,11 @@
 249.184753417969	6276.87939453125	25.19
 253.000381469727	2692.25341796875	10.8
 
-RECORD_TITLE:  MZ:247.1285 | RT:62.9 | grpid:241 | file:1
+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 100.039733886719	12922.361328125	3
@@ -2885,11 +2885,11 @@
 247.129196166992	18728.529296875	4.35
 247.165390014648	5324.00341796875	1.24
 
-RECORD_TITLE:  MZ:247.1286 | RT:63.1 | grpid:241 | file:2
+RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	13477.2587890625	6.38
@@ -2924,11 +2924,11 @@
 247.128723144531	19147.109375	9.06
 247.185501098633	4294.36669921875	2.03
 
-RECORD_TITLE:  MZ:247.1284 | RT:63.1 | grpid:241 | file:2
+RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 109.10139465332	3096.30078125	17.6
@@ -2948,11 +2948,11 @@
 249.096389770508	13837.796875	78.66
 249.184692382812	3012.81860351562	17.13
 
-RECORD_TITLE:  MZ:247.1285 | RT:63.1 | grpid:241 | file:2
+RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039810180664	16230.130859375	2.51
@@ -2990,11 +2990,11 @@
 247.128860473633	24032.13671875	3.71
 247.165985107422	4345.8564453125	0.67
 
-RECORD_TITLE:  MZ:249.0956 | RT:43.9 | grpid:246 | file:1
+RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 100.417434692383	3012.53979492188	0.25
@@ -3025,11 +3025,11 @@
 249.095581054688	864044.125	71.73
 256.981597900391	3960.87768554688	0.33
 
-RECORD_TITLE:  MZ:249.0956 | RT:44.1 | grpid:246 | file:2
+RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
 XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 102.05534362793	5758.3828125	0.61
@@ -3057,11 +3057,11 @@
 232.069076538086	151738.125	16.14
 249.095672607422	689680.875	73.34
 
-RECORD_TITLE:  MZ:253.1518 | RT:130.8 | grpid:254 | file:1
+RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383
 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 107.091743469238	2954.37670898438	3.89
@@ -3075,11 +3075,11 @@
 235.118896484375	4956.2041015625	6.52
 253.152420043945	75993.6953125	100
 
-RECORD_TITLE:  MZ:253.1517 | RT:131.1 | grpid:254 | file:2
+RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
 XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 107.339874267578	2320.88403320312	2.8
@@ -3096,11 +3096,11 @@
 235.118835449219	4806.6279296875	5.81
 253.152038574219	82753.3125	100
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.07137298584	280288.875	6.67
@@ -3130,11 +3130,11 @@
 260.160217285156	158789.859375	3.78
 260.195007324219	65784.90625	1.57
 
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.07137298584	224546.640625	8.01
@@ -3162,11 +3162,11 @@
 260.160186767578	128216.2578125	4.57
 260.197235107422	14137.32421875	0.5
 
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 24
 PK$PEAK: m/z int. rel.int.
 101.071243286133	21230.083984375	5.44
@@ -3194,11 +3194,11 @@
 260.159088134766	20881.486328125	5.35
 260.196716308594	5354.4638671875	1.37
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 101.071380615234	133178.875	17.3
@@ -3240,11 +3240,11 @@
 260.196746826172	36750.984375	4.77
 284.158905029297	4032.54028320312	0.52
 
-RECORD_TITLE:  MZ:260.16 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 101.071250915527	18589.9921875	17.74
@@ -3267,11 +3267,11 @@
 254.267532348633	3362.4521484375	3.21
 260.196075439453	14846.7978515625	14.17
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.4 | grpid:268 | file:1
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 101.07137298584	186066.078125	17.82
@@ -3309,11 +3309,11 @@
 260.19677734375	15505.5068359375	1.49
 280.563995361328	3548.77075195312	0.34
 
-RECORD_TITLE:  MZ:260.1602 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 101.07137298584	78079.046875	7.39
@@ -3344,11 +3344,11 @@
 260.160797119141	29067.166015625	2.75
 260.195587158203	24704.6015625	2.34
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.071365356445	273174.84375	5.97
@@ -3378,11 +3378,11 @@
 260.160278320312	153376.6875	3.35
 260.196014404297	57948.74609375	1.27
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.075759887695	4655.73388671875	0.33
@@ -3409,11 +3409,11 @@
 260.160064697266	64525.95703125	4.53
 260.198547363281	14836.2451171875	1.04
 
-RECORD_TITLE:  MZ:260.1601 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071304321289	23766.716796875	5.74
@@ -3440,11 +3440,11 @@
 260.160064697266	14618.138671875	3.53
 260.19677734375	5998.279296875	1.45
 
-RECORD_TITLE:  MZ:260.16 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071464538574	61937.484375	13.05
@@ -3473,11 +3473,11 @@
 243.169296264648	28631.462890625	6.03
 260.1962890625	27617.501953125	5.82
 
-RECORD_TITLE:  MZ:260.16 | RT:64.6 | grpid:268 | file:2
+RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071571350098	19042.111328125	15.08
@@ -3502,11 +3502,11 @@
 243.170593261719	14233.880859375	11.27
 260.197143554688	17110.69921875	13.55
 
-RECORD_TITLE:  MZ:263.196 | RT:74.3 | grpid:278 | file:1
+RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 104.229377746582	2670.97973632812	20.32
@@ -3524,11 +3524,11 @@
 199.108200073242	13146.6943359375	100
 215.066757202148	2878.05126953125	21.89
 
-RECORD_TITLE:  MZ:263.1961 | RT:74.5 | grpid:278 | file:2
+RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
 XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.054862976074	2515.89672851562	15.73
@@ -3544,11 +3544,11 @@
 199.107574462891	15989.814453125	100
 263.089477539062	2743.9130859375	17.16
 
-RECORD_TITLE:  MZ:265.0696 | RT:46.2 | grpid:282 | file:1
+RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 100.917625427246	6046.6025390625	8.42
@@ -3575,11 +3575,11 @@
 221.051132202148	15837.3603515625	22.05
 265.072113037109	5118.56787109375	7.13
 
-RECORD_TITLE:  MZ:265.0697 | RT:46.3 | grpid:282 | file:2
+RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859
 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
 XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 100.917533874512	5757.15771484375	7.77
@@ -3603,11 +3603,11 @@
 221.050872802734	15376.314453125	20.75
 265.073425292969	5123.87353515625	6.91
 
-RECORD_TITLE:  MZ:268.9983 | RT:42.4 | grpid:298 | file:1
+RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 104.992698669434	3048620	100
@@ -3627,11 +3627,11 @@
 269.039306640625	5043.013671875	0.17
 269.111785888672	15881.720703125	0.52
 
-RECORD_TITLE:  MZ:268.9983 | RT:42.6 | grpid:298 | file:2
+RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636
 XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 104.992706298828	1722148.25	100
@@ -3654,11 +3654,11 @@
 273.454193115234	2715.39135742188	0.16
 276.519256591797	3091.81103515625	0.18
 
-RECORD_TITLE:  MZ:271.0771 | RT:43.2 | grpid:301 | file:1
+RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 100.798370361328	2806.00366210938	6.63
@@ -3674,11 +3674,11 @@
 253.091262817383	3481.53759765625	8.22
 271.077209472656	13609.072265625	32.14
 
-RECORD_TITLE:  MZ:271.0772 | RT:43.3 | grpid:301 | file:2
+RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 110.071556091309	39801.6875	100
@@ -3696,11 +3696,11 @@
 254.050476074219	4631.060546875	11.64
 271.078033447266	15260.291015625	38.34
 
-RECORD_TITLE:  MZ:272.1712 | RT:59.1 | grpid:303 | file:1
+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.07633972168	3624.96484375	0.64
@@ -3736,11 +3736,11 @@
 255.14501953125	149334.96875	26.33
 272.171447753906	567159.9375	100
 
-RECORD_TITLE:  MZ:272.1712 | RT:59.1 | grpid:303 | file:1
+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076034545898	19949.189453125	2.17
@@ -3778,11 +3778,11 @@
 255.14485168457	256106.625	27.82
 272.171356201172	920466.25	100
 
-RECORD_TITLE:  MZ:272.1713 | RT:58.5 | grpid:303 | file:2
+RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438
 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.076301574707	12496.2763671875	2.84
@@ -3820,11 +3820,11 @@
 255.145080566406	131171.484375	29.77
 272.171447753906	440583.8125	100
 
-RECORD_TITLE:  MZ:272.1712 | RT:58.5 | grpid:303 | file:2
+RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
 XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 100.076278686523	18250.01171875	2.04
@@ -3863,11 +3863,11 @@
 255.144790649414	253964.265625	28.41
 272.171417236328	894020.5625	100
 
-RECORD_TITLE:  MZ:274.1756 | RT:93.5 | grpid:306 | file:1
+RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 101.068878173828	3083.6005859375	1.26
@@ -3877,11 +3877,11 @@
 161.105804443359	4702.1435546875	1.93
 185.128646850586	95068.3203125	38.93
 
-RECORD_TITLE:  MZ:274.1758 | RT:93.5 | grpid:306 | file:1
+RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 111.12141418457	2919.10546875	3.48
@@ -3898,11 +3898,11 @@
 213.804061889648	2904.75952148438	3.46
 293.943817138672	3003.84594726562	3.58
 
-RECORD_TITLE:  MZ:274.1757 | RT:93.7 | grpid:306 | file:2
+RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 115.086883544922	4926.205078125	1.98
@@ -3915,11 +3915,11 @@
 240.998413085938	3096.86401367188	1.24
 244.528472900391	3161.3740234375	1.27
 
-RECORD_TITLE:  MZ:274.1758 | RT:93.7 | grpid:306 | file:2
+RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578
 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
 XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 107.794586181641	2516.4248046875	3.03
@@ -3931,11 +3931,11 @@
 185.129318237305	11420.4775390625	13.75
 199.144180297852	6829.45703125	8.22
 
-RECORD_TITLE:  MZ:277.1027 | RT:34 | grpid:311 | file:1
+RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055252075195	19285.34375	57.12
@@ -3950,11 +3950,11 @@
 242.084671020508	14739.18359375	43.66
 260.095520019531	9966.8857421875	29.52
 
-RECORD_TITLE:  MZ:277.1027 | RT:35 | grpid:311 | file:2
+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 101.117088317871	2863.08325195312	3.5
@@ -3972,11 +3972,11 @@
 260.077758789062	3573.9892578125	4.37
 296.483093261719	2672.47143554688	3.27
 
-RECORD_TITLE:  MZ:277.1027 | RT:35 | grpid:311 | file:2
+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
 XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 102.055404663086	72120.984375	65.76
@@ -4003,11 +4003,11 @@
 261.079376220703	10932.662109375	9.97
 278.105987548828	5054.4541015625	4.61
 
-RECORD_TITLE:  MZ:279.1005 | RT:63.7 | grpid:313 | file:1
+RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
 XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055374145508	99060.15625	12.22
@@ -4038,11 +4038,11 @@
 262.074645996094	45437.76171875	5.61
 279.099304199219	7316.77685546875	0.9
 
-RECORD_TITLE:  MZ:280.0488 | RT:70.5 | grpid:315 | file:1
+RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 39
 PK$PEAK: m/z int. rel.int.
 116.985786437988	33421.9296875	31
@@ -4085,11 +4085,11 @@
 279.065277099609	18450.875	17.11
 280.126678466797	4697.37060546875	4.36
 
-RECORD_TITLE:  MZ:280.0488 | RT:70.6 | grpid:315 | file:2
+RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 55
 PK$PEAK: m/z int. rel.int.
 116.986145019531	90175.0546875	39.39
@@ -4148,11 +4148,11 @@
 280.126281738281	3274.9765625	1.43
 302.081359863281	12904.4560546875	5.64
 
-RECORD_TITLE:  MZ:281.1524 | RT:75 | grpid:320 | file:1
+RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 101.264610290527	2750.7802734375	0.33
@@ -4164,11 +4164,11 @@
 196.631576538086	2650.54321289062	0.32
 239.329803466797	2676.6943359375	0.32
 
-RECORD_TITLE:  MZ:281.1525 | RT:75.2 | grpid:320 | file:2
+RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
 XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 103.054763793945	34028.828125	3.95
@@ -4182,11 +4182,11 @@
 221.813919067383	2534.84301757812	0.29
 267.996520996094	2868.07666015625	0.33
 
-RECORD_TITLE:  MZ:285.0824 | RT:83.4 | grpid:329 | file:1
+RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 103.039367675781	34832.5	1.31
@@ -4204,11 +4204,11 @@
 154.024673461914	285199.78125	10.73
 154.037857055664	4174.63427734375	0.16
 
-RECORD_TITLE:  MZ:285.0825 | RT:83.6 | grpid:329 | file:2
+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 103.039260864258	28734.193359375	1.33
@@ -4223,11 +4223,11 @@
 154.024627685547	236670.3125	10.94
 154.037643432617	3128.84204101562	0.14
 
-RECORD_TITLE:  MZ:285.0825 | RT:83.6 | grpid:329 | file:2
+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
 XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.877166748047	11391.2080078125	0.29
@@ -4245,11 +4245,11 @@
 283.922821044922	10031.16015625	0.25
 301.9716796875	10684.52734375	0.27
 
-RECORD_TITLE:  MZ:287.0512 | RT:43.2 | grpid:332 | file:1
+RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
 XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.116577148438	2635.97485351562	3.74
@@ -4265,11 +4265,11 @@
 287.050201416016	70541.3828125	100
 304.021636962891	2973.06982421875	4.21
 
-RECORD_TITLE:  MZ:292.1975 | RT:44.8 | grpid:346 | file:2
+RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
 XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.08748626709	146886.8125	0.82
@@ -4290,11 +4290,11 @@
 303.088562011719	14864.9921875	0.08
 309.474395751953	14699.423828125	0.08
 
-RECORD_TITLE:  MZ:294.1542 | RT:92.7 | grpid:350 | file:1
+RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12116.9365234375	2.56
@@ -4332,11 +4332,11 @@
 276.144012451172	289220.21875	61.12
 283.004730224609	3476.09790039062	0.73
 
-RECORD_TITLE:  MZ:294.1543 | RT:92.7 | grpid:350 | file:1
+RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 49
 PK$PEAK: m/z int. rel.int.
 100.039855957031	11945.4833984375	2.27
@@ -4389,11 +4389,11 @@
 263.925018310547	2871.33056640625	0.54
 276.143981933594	370881.4375	70.38
 
-RECORD_TITLE:  MZ:294.1543 | RT:92.7 | grpid:350 | file:1
+RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 112.03931427002	4738.89697265625	8.46
@@ -4414,11 +4414,11 @@
 294.142822265625	3321.01489257812	5.93
 301.394378662109	2792.884765625	4.99
 
-RECORD_TITLE:  MZ:294.1443 | RT:127 | grpid:350 | file:1
+RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.071441650391	34816.140625	3.33
@@ -4439,11 +4439,11 @@
 277.118194580078	13311.5361328125	1.27
 294.144134521484	15787.435546875	1.51
 
-RECORD_TITLE:  MZ:294.1542 | RT:92.9 | grpid:350 | file:2
+RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.039581298828	6100.62353515625	1.43
@@ -4481,11 +4481,11 @@
 258.133483886719	255259.734375	59.93
 276.143981933594	275148.625	64.6
 
-RECORD_TITLE:  MZ:294.1543 | RT:92.9 | grpid:350 | file:2
+RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 46
 PK$PEAK: m/z int. rel.int.
 100.039398193359	6943.6611328125	1.37
@@ -4535,11 +4535,11 @@
 258.133483886719	443114.375	87.22
 276.143981933594	392024.59375	77.16
 
-RECORD_TITLE:  MZ:294.1543 | RT:92.9 | grpid:350 | file:2
+RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578
 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 112.039344787598	5124.46142578125	7.47
@@ -4563,11 +4563,11 @@
 294.142303466797	5570.93115234375	8.12
 308.502807617188	3742.28930664062	5.45
 
-RECORD_TITLE:  MZ:294.1442 | RT:127.2 | grpid:350 | file:2
+RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
 XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 101.071395874023	30196.458984375	3.01
@@ -4587,11 +4587,11 @@
 277.117889404297	16811.05078125	1.68
 294.143859863281	18521.876953125	1.85
 
-RECORD_TITLE:  MZ:295.1284 | RT:76.5 | grpid:353 | file:1
+RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 14
 PK$PEAK: m/z int. rel.int.
 102.055305480957	141662.953125	1.78
@@ -4609,11 +4609,11 @@
 288.727630615234	5923.0712890625	0.07
 295.12841796875	60264.61328125	0.76
 
-RECORD_TITLE:  MZ:295.1283 | RT:76.7 | grpid:353 | file:2
+RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
 XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 102.055358886719	142350.5625	1.73
@@ -4629,11 +4629,11 @@
 256.870849609375	6559.6240234375	0.08
 295.129028320312	57312.61328125	0.7
 
-RECORD_TITLE:  MZ:296.0658 | RT:42.4 | grpid:354 | file:1
+RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 104.107414245605	113404.828125	96.9
@@ -4665,11 +4665,11 @@
 298.067657470703	6471.38916015625	5.53
 298.096527099609	23370.763671875	19.97
 
-RECORD_TITLE:  MZ:296.0656 | RT:42.4 | grpid:354 | file:1
+RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812
 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 104.107582092285	12656.6298828125	16.59
@@ -4690,11 +4690,11 @@
 280.127960205078	4497.24267578125	5.89
 298.135314941406	24276.166015625	31.82
 
-RECORD_TITLE:  MZ:296.0658 | RT:43.3 | grpid:354 | file:2
+RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.501098632812	2634.53149414062	2.76
@@ -4723,11 +4723,11 @@
 298.100677490234	33910.890625	35.54
 298.133453369141	5547.06982421875	5.81
 
-RECORD_TITLE:  MZ:296.0656 | RT:43.3 | grpid:354 | file:2
+RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391
 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
 XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 103.752471923828	3372.3203125	1.13
@@ -4743,11 +4743,11 @@
 229.070083618164	5290.5830078125	1.78
 297.119445800781	5748.119140625	1.93
 
-RECORD_TITLE:  MZ:302.1707 | RT:88.9 | grpid:369 | file:1
+RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 111.092300415039	3345.74462890625	0.99
@@ -4763,11 +4763,11 @@
 213.087478637695	12012.677734375	3.55
 269.900512695312	3120.37036132812	0.92
 
-RECORD_TITLE:  MZ:302.1707 | RT:88.9 | grpid:369 | file:1
+RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031
 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 111.091789245605	4032.9169921875	1.2
@@ -4786,11 +4786,11 @@
 213.08723449707	7243.43408203125	2.16
 284.158935546875	3037.86303710938	0.91
 
-RECORD_TITLE:  MZ:302.1706 | RT:89.1 | grpid:369 | file:2
+RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 111.537490844727	2589.2255859375	0.65
@@ -4805,11 +4805,11 @@
 203.102722167969	98053.7265625	24.55
 213.085845947266	4722.02392578125	1.18
 
-RECORD_TITLE:  MZ:302.1707 | RT:89.1 | grpid:369 | file:2
+RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609
 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
 XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 106.602005004883	2616.6298828125	1.08
@@ -4828,11 +4828,11 @@
 213.087280273438	3746.56909179688	1.55
 218.32536315918	3366.72143554688	1.39
 
-RECORD_TITLE:  MZ:303.1658 | RT:61.4 | grpid:373 | file:1
+RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 45
 PK$PEAK: m/z int. rel.int.
 101.071495056152	17276.505859375	15.08
@@ -4881,11 +4881,11 @@
 258.145751953125	11240.6552734375	9.81
 261.076507568359	6831.46142578125	5.96
 
-RECORD_TITLE:  MZ:303.1658 | RT:61.4 | grpid:373 | file:1
+RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 43
 PK$PEAK: m/z int. rel.int.
 101.071464538574	18367.666015625	14.33
@@ -4932,11 +4932,11 @@
 285.155151367188	33509.90625	26.14
 293.368133544922	3520.171875	2.75
 
-RECORD_TITLE:  MZ:303.0948 | RT:105.5 | grpid:373 | file:1
+RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 110.024101257324	4604.99267578125	1.29
@@ -4960,11 +4960,11 @@
 303.095092773438	61232.3671875	17.09
 303.130859375	14230.2265625	3.97
 
-RECORD_TITLE:  MZ:303.0948 | RT:105.5 | grpid:373 | file:1
+RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 110.023574829102	11016.3857421875	2.99
@@ -4994,11 +4994,11 @@
 303.094879150391	68342.453125	18.55
 303.131011962891	13898.3095703125	3.77
 
-RECORD_TITLE:  MZ:303.0947 | RT:105.5 | grpid:373 | file:1
+RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625
 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 19
 PK$PEAK: m/z int. rel.int.
 110.023948669434	15201.4501953125	6.73
@@ -5021,11 +5021,11 @@
 303.094757080078	60774.92578125	26.9
 303.131896972656	13393.4365234375	5.93
 
-RECORD_TITLE:  MZ:303.1659 | RT:61.5 | grpid:373 | file:2
+RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	18300.72265625	14.83
@@ -5070,11 +5070,11 @@
 261.076416015625	4368.72607421875	3.54
 285.155242919922	5692.4150390625	4.61
 
-RECORD_TITLE:  MZ:303.0948 | RT:106.6 | grpid:373 | file:2
+RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078
 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314
 XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 110.02392578125	14553.478515625	4.57
@@ -5100,11 +5100,11 @@
 303.131256103516	14183.5498046875	4.46
 305.864379882812	3475.26684570312	1.09
 
-RECORD_TITLE:  MZ:306.1654 | RT:60.6 | grpid:379 | file:1
+RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055488586426	3576.6201171875	2.29
@@ -5135,11 +5135,11 @@
 304.058044433594	3342.54663085938	2.14
 304.39501953125	3399.11840820312	2.17
 
-RECORD_TITLE:  MZ:306.1654 | RT:60.8 | grpid:379 | file:2
+RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 106.050323486328	74894.4453125	61.29
@@ -5168,11 +5168,11 @@
 270.143188476562	3606.33642578125	2.95
 309.902038574219	3108.3212890625	2.54
 
-RECORD_TITLE:  MZ:307.0644 | RT:83.4 | grpid:381 | file:1
+RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 133.049545288086	5159.76806640625	0.38
@@ -5185,11 +5185,11 @@
 216.04899597168	22096.67578125	1.62
 307.064575195312	124718.9375	9.15
 
-RECORD_TITLE:  MZ:307.0644 | RT:84.4 | grpid:381 | file:2
+RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 118.766929626465	2792.95947265625	0.22
@@ -5203,11 +5203,11 @@
 294.689575195312	3187.49096679688	0.26
 307.065185546875	100591.7265625	8.09
 
-RECORD_TITLE:  MZ:310.1391 | RT:64.4 | grpid:390 | file:1
+RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071449279785	48478.1953125	3.65
@@ -5241,11 +5241,11 @@
 310.14013671875	39121.29296875	2.95
 310.173400878906	6785.9521484375	0.51
 
-RECORD_TITLE:  MZ:310.1733 | RT:99.9 | grpid:390 | file:1
+RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 110.155097961426	2676.5810546875	0.85
@@ -5260,11 +5260,11 @@
 304.273651123047	2863.95190429688	0.91
 310.173461914062	315141.34375	100
 
-RECORD_TITLE:  MZ:310.1733 | RT:100.1 | grpid:390 | file:2
+RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529
 XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 112.037353515625	76872.484375	23.39
@@ -5288,11 +5288,11 @@
 310.173583984375	328608.09375	100
 332.187194824219	2774.29077148438	0.84
 
-RECORD_TITLE:  MZ:311.1232 | RT:60.6 | grpid:391 | file:1
+RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055458068848	76959.8515625	11.06
@@ -5318,11 +5318,11 @@
 297.643768310547	3068.45141601562	0.44
 311.13720703125	3376.45483398438	0.49
 
-RECORD_TITLE:  MZ:311.1232 | RT:60.6 | grpid:391 | file:1
+RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 102.055267333984	25959.181640625	1.56
@@ -5358,11 +5358,11 @@
 294.096374511719	93190.0859375	5.62
 311.131652832031	58676.25390625	3.54
 
-RECORD_TITLE:  MZ:311.1233 | RT:60.8 | grpid:391 | file:2
+RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 102.048942565918	4303.8115234375	0.76
@@ -5392,11 +5392,11 @@
 293.114105224609	29779.12890625	5.29
 311.138702392578	3576.6796875	0.64
 
-RECORD_TITLE:  MZ:311.1233 | RT:60.8 | grpid:391 | file:2
+RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
 XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 102.055397033691	19171.626953125	2.03
@@ -5428,11 +5428,11 @@
 313.788848876953	3409.77734375	0.36
 320.026641845703	3267.57104492188	0.35
 
-RECORD_TITLE:  MZ:313.1752 | RT:70.5 | grpid:397 | file:1
+RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 101.695213317871	3385.59912109375	42.51
@@ -5448,11 +5448,11 @@
 313.157958984375	4618.80029296875	58
 324.759063720703	3623.89794921875	45.5
 
-RECORD_TITLE:  MZ:313.1753 | RT:70.6 | grpid:397 | file:2
+RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.525428771973	4244.95068359375	26.63
@@ -5467,11 +5467,11 @@
 313.157501220703	6084.83349609375	38.17
 329.386474609375	3902.72241210938	24.48
 
-RECORD_TITLE:  MZ:317.1815 | RT:69.2 | grpid:407 | file:2
+RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 100.000617980957	2764.93823242188	1.39
@@ -5513,11 +5513,11 @@
 245.35807800293	3679.95971679688	1.84
 299.171508789062	68947.8515625	34.56
 
-RECORD_TITLE:  MZ:317.1816 | RT:69.2 | grpid:407 | file:2
+RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
 XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 111.924682617188	2987.87060546875	3.08
@@ -5552,11 +5552,11 @@
 272.159423828125	10641.6845703125	10.98
 317.116455078125	4209.64306640625	4.34
 
-RECORD_TITLE:  MZ:320.1811 | RT:62.9 | grpid:415 | file:1
+RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 101.071365356445	281855.375	20.7
@@ -5590,11 +5590,11 @@
 259.129089355469	6648.86767578125	0.49
 302.170257568359	15380.2099609375	1.13
 
-RECORD_TITLE:  MZ:320.181 | RT:62.9 | grpid:415 | file:1
+RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438
 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 101.071380615234	2992.677734375	1.5
@@ -5632,11 +5632,11 @@
 320.157135009766	5962.02001953125	2.99
 343.174377441406	4363.37353515625	2.19
 
-RECORD_TITLE:  MZ:320.1811 | RT:63.1 | grpid:415 | file:2
+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 101.071395874023	307345.34375	20
@@ -5672,11 +5672,11 @@
 279.226867675781	3227.61767578125	0.21
 302.171600341797	14686.783203125	0.96
 
-RECORD_TITLE:  MZ:320.1811 | RT:63.1 | grpid:415 | file:2
+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
 XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 100.63224029541	2963.869140625	1.38
@@ -5710,11 +5710,11 @@
 291.824340820312	2872.27758789062	1.33
 342.055236816406	3642.53344726562	1.69
 
-RECORD_TITLE:  MZ:323.0384 | RT:83.4 | grpid:423 | file:1
+RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 129.365707397461	3141.83325195312	52.63
@@ -5722,11 +5722,11 @@
 190.997634887695	3309.103515625	55.44
 323.039398193359	5969.2158203125	100
 
-RECORD_TITLE:  MZ:323.0384 | RT:84.4 | grpid:423 | file:2
+RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 128.50553894043	3386.35693359375	25.58
@@ -5737,11 +5737,11 @@
 323.039276123047	13236.58203125	100
 344.520050048828	3327.75537109375	25.14
 
-RECORD_TITLE:  MZ:323.0383 | RT:84.4 | grpid:423 | file:2
+RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
 XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 106.13370513916	3051.279296875	57.74
@@ -5754,11 +5754,11 @@
 305.012542724609	5284.28857421875	100
 348.558624267578	3066.99365234375	58.04
 
-RECORD_TITLE:  MZ:326.1472 | RT:97.7 | grpid:429 | file:2
+RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
 XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 110.071594238281	18136.025390625	100
@@ -5770,11 +5770,11 @@
 255.132080078125	4374.06005859375	24.12
 309.125244140625	6484.82861328125	35.76
 
-RECORD_TITLE:  MZ:332.1812 | RT:65.9 | grpid:443 | file:1
+RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 18
 PK$PEAK: m/z int. rel.int.
 100.559684753418	3718.64868164062	2.77
@@ -5796,11 +5796,11 @@
 316.752319335938	3677.53686523438	2.74
 332.191650390625	6762.85791015625	5.05
 
-RECORD_TITLE:  MZ:332.1811 | RT:65.9 | grpid:443 | file:1
+RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 102.05541229248	52506.98828125	44.84
@@ -5819,11 +5819,11 @@
 243.134414672852	26365.50390625	22.52
 318.824340820312	3342.03344726562	2.85
 
-RECORD_TITLE:  MZ:332.181 | RT:65.9 | grpid:443 | file:1
+RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438
 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055519104004	6797.51953125	6.65
@@ -5848,11 +5848,11 @@
 259.901397705078	3126.96142578125	3.06
 265.669219970703	3109.36840820312	3.04
 
-RECORD_TITLE:  MZ:332.1002 | RT:127.7 | grpid:443 | file:1
+RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 124.921501159668	2787.30419921875	82.57
@@ -5861,11 +5861,11 @@
 145.657409667969	2890.59912109375	85.63
 215.693115234375	3375.4921875	100
 
-RECORD_TITLE:  MZ:332.1812 | RT:66.1 | grpid:443 | file:2
+RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 102.055389404297	43917.640625	27.43
@@ -5890,11 +5890,11 @@
 298.115844726562	3825.31762695312	2.39
 332.199829101562	3429.04418945312	2.14
 
-RECORD_TITLE:  MZ:332.1811 | RT:66.1 | grpid:443 | file:2
+RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 102.055480957031	11927.3154296875	9.12
@@ -5925,11 +5925,11 @@
 316.371520996094	3379.04663085938	2.58
 347.046173095703	3459.23193359375	2.65
 
-RECORD_TITLE:  MZ:332.1003 | RT:128 | grpid:443 | file:2
+RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297
 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057
 XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 107.337799072266	3200.95288085938	100
@@ -5939,11 +5939,11 @@
 262.043762207031	2794.6884765625	87.31
 353.14501953125	3135.12060546875	97.94
 
-RECORD_TITLE:  MZ:334.1393 | RT:121.6 | grpid:450 | file:1
+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 30
 PK$PEAK: m/z int. rel.int.
 102.055374145508	34924.125	6.12
@@ -5977,11 +5977,11 @@
 326.211242675781	3113.96240234375	0.55
 347.064605712891	3606.46557617188	0.63
 
-RECORD_TITLE:  MZ:334.1393 | RT:121.6 | grpid:450 | file:1
+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 105.638916015625	2670.29809570312	18.95
@@ -5998,11 +5998,11 @@
 319.119873046875	3982.1943359375	28.26
 341.972106933594	3192.58032226562	22.66
 
-RECORD_TITLE:  MZ:334.1393 | RT:121.8 | grpid:450 | file:2
+RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.039459228516	3126.5771484375	0.87
@@ -6031,11 +6031,11 @@
 299.102355957031	15771.7763671875	4.38
 317.112731933594	53765.765625	14.94
 
-RECORD_TITLE:  MZ:334.1392 | RT:121.8 | grpid:450 | file:2
+RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406
 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
 XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 130.064987182617	3957.09008789062	23.93
@@ -6049,11 +6049,11 @@
 237.822662353516	3933.26025390625	23.79
 331.68310546875	3073.66259765625	18.59
 
-RECORD_TITLE:  MZ:335.0734 | RT:37.1 | grpid:451 | file:1
+RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
 XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 109.028854370117	77211.3671875	100
@@ -6080,11 +6080,11 @@
 316.950531005859	7445.36279296875	9.64
 335.071899414062	3603.01391601562	4.67
 
-RECORD_TITLE:  MZ:347.192 | RT:78 | grpid:479 | file:1
+RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071395874023	36722.35546875	38.71
@@ -6129,11 +6129,11 @@
 329.180480957031	4035.25463867188	4.25
 347.135772705078	4032.771484375	4.25
 
-RECORD_TITLE:  MZ:347.1921 | RT:78 | grpid:479 | file:1
+RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 101.071617126465	5398.6298828125	0.58
@@ -6169,11 +6169,11 @@
 348.072723388672	3934.16088867188	0.42
 358.842193603516	3603.02954101562	0.39
 
-RECORD_TITLE:  MZ:347.1919 | RT:78 | grpid:479 | file:1
+RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 59
 PK$PEAK: m/z int. rel.int.
 101.071342468262	67131.6328125	17.67
@@ -6236,11 +6236,11 @@
 337.523315429688	3762.87573242188	0.99
 347.136596679688	4138.767578125	1.09
 
-RECORD_TITLE:  MZ:347.1921 | RT:78 | grpid:479 | file:1
+RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 37
 PK$PEAK: m/z int. rel.int.
 101.071487426758	40989.35546875	34.36
@@ -6281,11 +6281,11 @@
 291.422515869141	3581.61791992188	3
 329.181762695312	16518.06640625	13.84
 
-RECORD_TITLE:  MZ:347.192 | RT:78.2 | grpid:479 | file:2
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 41
 PK$PEAK: m/z int. rel.int.
 101.071472167969	45171.87890625	33.5
@@ -6330,11 +6330,11 @@
 347.132202148438	13041.052734375	9.67
 351.198883056641	3373.9384765625	2.5
 
-RECORD_TITLE:  MZ:347.192 | RT:78.2 | grpid:479 | file:2
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 118.086494445801	7576.1259765625	0.8
@@ -6360,11 +6360,11 @@
 230.112823486328	12677.3818359375	1.34
 234.108779907227	24262.263671875	2.57
 
-RECORD_TITLE:  MZ:347.192 | RT:78.2 | grpid:479 | file:2
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 51
 PK$PEAK: m/z int. rel.int.
 101.071464538574	86710.421875	15.64
@@ -6419,11 +6419,11 @@
 329.181121826172	67683.03125	12.21
 330.1669921875	13961.8564453125	2.52
 
-RECORD_TITLE:  MZ:347.192 | RT:78.2 | grpid:479 | file:2
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
 XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 26
 PK$PEAK: m/z int. rel.int.
 101.07154083252	23334.921875	33.47
@@ -6453,11 +6453,11 @@
 329.182678222656	4375.25	6.28
 346.2744140625	2887.69140625	4.14
 
-RECORD_TITLE:  MZ:352.0628 | RT:112 | grpid:488 | file:1
+RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 120.081108093262	19078.498046875	10.28
@@ -6476,11 +6476,11 @@
 266.384307861328	3563.92919921875	1.92
 289.0302734375	11603.8994140625	6.26
 
-RECORD_TITLE:  MZ:352.0627 | RT:112 | grpid:488 | file:1
+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 35
 PK$PEAK: m/z int. rel.int.
 102.055229187012	4722.8076171875	0.84
@@ -6519,11 +6519,11 @@
 289.029968261719	27259.474609375	4.83
 335.035552978516	6442.3271484375	1.14
 
-RECORD_TITLE:  MZ:352.0627 | RT:112 | grpid:488 | file:1
+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 105.001022338867	16878.21875	3.05
@@ -6552,11 +6552,11 @@
 335.036315917969	5819.75537109375	1.05
 352.064575195312	6418.50390625	1.16
 
-RECORD_TITLE:  MZ:352.0628 | RT:113 | grpid:488 | file:2
+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 20
 PK$PEAK: m/z int. rel.int.
 102.055809020996	3488.69775390625	2.01
@@ -6580,11 +6580,11 @@
 239.811767578125	2879.68359375	1.66
 289.031402587891	3247.91870117188	1.87
 
-RECORD_TITLE:  MZ:352.0627 | RT:113 | grpid:488 | file:2
+RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055686950684	3123.27661132812	0.57
@@ -6619,11 +6619,11 @@
 335.037445068359	12120.7685546875	2.19
 352.063659667969	7431.4755859375	1.34
 
-RECORD_TITLE:  MZ:352.0628 | RT:113 | grpid:488 | file:2
+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 102.055854797363	3649.76806640625	0.58
@@ -6663,11 +6663,11 @@
 335.035797119141	7070.41162109375	1.12
 352.061828613281	13867.8984375	2.2
 
-RECORD_TITLE:  MZ:361.1388 | RT:70.6 | grpid:513 | file:2
+RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
 XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 85
 PK$PEAK: m/z int. rel.int.
 100.039588928223	12111.5087890625	4.67
@@ -6756,11 +6756,11 @@
 344.113220214844	18831.517578125	7.26
 361.139190673828	34313.515625	13.22
 
-RECORD_TITLE:  MZ:362.1915 | RT:64.4 | grpid:515 | file:1
+RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 101.071388244629	21639.20703125	9.06
@@ -6786,11 +6786,11 @@
 243.133941650391	51009.54296875	21.35
 249.107604980469	10863.931640625	4.55
 
-RECORD_TITLE:  MZ:362.1916 | RT:64.6 | grpid:515 | file:2
+RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891
 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
 XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071533203125	23256.37109375	10.65
@@ -6817,11 +6817,11 @@
 243.133636474609	43720.54296875	20.01
 249.107650756836	5705.5341796875	2.61
 
-RECORD_TITLE:  MZ:363.1544 | RT:69.7 | grpid:518 | file:1
+RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 16
 PK$PEAK: m/z int. rel.int.
 100.313407897949	6955.587890625	2.46
@@ -6841,11 +6841,11 @@
 351.907806396484	7833.08203125	2.78
 362.615264892578	7317.9599609375	2.59
 
-RECORD_TITLE:  MZ:363.1544 | RT:69.9 | grpid:518 | file:2
+RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312
 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534
 XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 119.049301147461	70843.5703125	21.06
@@ -6860,11 +6860,11 @@
 253.381652832031	6271.06396484375	1.86
 353.493469238281	6891.98046875	2.05
 
-RECORD_TITLE:  MZ:369.1532 | RT:118.6 | grpid:537 | file:2
+RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
 XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 5
 PK$PEAK: m/z int. rel.int.
 113.532424926758	3462.68896484375	100
@@ -6873,11 +6873,11 @@
 159.579620361328	2853.40112304688	82.4
 165.934677124023	2729.99926757812	78.84
 
-RECORD_TITLE:  MZ:375.187 | RT:51.4 | grpid:551 | file:1
+RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 100.076095581055	4223.64794921875	4.36
@@ -6931,11 +6931,11 @@
 370.075561523438	3940.17626953125	4.07
 375.224273681641	4388.0234375	4.53
 
-RECORD_TITLE:  MZ:375.1869 | RT:51.4 | grpid:551 | file:1
+RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 28
 PK$PEAK: m/z int. rel.int.
 101.071304321289	13405.0166015625	28.5
@@ -6967,11 +6967,11 @@
 262.140350341797	4663.99462890625	9.91
 321.792327880859	3053.04345703125	6.49
 
-RECORD_TITLE:  MZ:375.1868 | RT:51.4 | grpid:551 | file:1
+RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 101.071662902832	7235.58251953125	8.78
@@ -7002,11 +7002,11 @@
 297.19140625	3240.19653320312	3.93
 357.176025390625	3393.13134765625	4.12
 
-RECORD_TITLE:  MZ:375.1868 | RT:51.4 | grpid:551 | file:1
+RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.0712890625	5265.71240234375	6.76
@@ -7039,11 +7039,11 @@
 358.832824707031	4319.5302734375	5.55
 375.233215332031	6744.6181640625	8.66
 
-RECORD_TITLE:  MZ:375.1871 | RT:51.6 | grpid:551 | file:2
+RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 36
 PK$PEAK: m/z int. rel.int.
 100.076263427734	7546.1962890625	5.66
@@ -7083,11 +7083,11 @@
 311.065277099609	3691.60766601562	2.77
 375.222900390625	7451.01513671875	5.59
 
-RECORD_TITLE:  MZ:375.1869 | RT:51.6 | grpid:551 | file:2
+RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 101.071601867676	12710.5751953125	19.58
@@ -7114,11 +7114,11 @@
 262.137420654297	9826.9990234375	15.14
 291.134735107422	3265.45678710938	5.03
 
-RECORD_TITLE:  MZ:375.1869 | RT:51.6 | grpid:551 | file:2
+RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 101.071319580078	16489.58203125	29.07
@@ -7143,11 +7143,11 @@
 203.102203369141	14561.48046875	25.67
 260.471221923828	3444.17211914062	6.07
 
-RECORD_TITLE:  MZ:375.1867 | RT:51.6 | grpid:551 | file:2
+RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969
 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
 XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.055549621582	13487.74609375	44.88
@@ -7176,11 +7176,11 @@
 375.233428955078	5857.43798828125	19.49
 377.149841308594	3169.154296875	10.55
 
-RECORD_TITLE:  MZ:394.1604 | RT:112 | grpid:596 | file:1
+RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 102.766708374023	3929.609375	7.41
@@ -7201,11 +7201,11 @@
 317.111999511719	7535.61669921875	14.21
 359.123138427734	5193.3125	9.79
 
-RECORD_TITLE:  MZ:394.1605 | RT:113 | grpid:596 | file:2
+RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 125.071266174316	18474.486328125	35.71
@@ -7226,11 +7226,11 @@
 359.126098632812	3799.70556640625	7.34
 394.346771240234	3509.42309570312	6.78
 
-RECORD_TITLE:  MZ:401.0603 | RT:34 | grpid:612 | file:1
+RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 116.995132446289	136892.984375	1.66
@@ -7255,11 +7255,11 @@
 311.400085449219	10430.2568359375	0.13
 376.881713867188	8704.376953125	0.11
 
-RECORD_TITLE:  MZ:401.0603 | RT:34 | grpid:612 | file:1
+RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 100.988975524902	47076.8515625	31.69
@@ -7280,11 +7280,11 @@
 234.976608276367	3502.38916015625	2.36
 236.98127746582	5809.45556640625	3.91
 
-RECORD_TITLE:  MZ:401.0603 | RT:34.2 | grpid:612 | file:2
+RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 23
 PK$PEAK: m/z int. rel.int.
 116.995010375977	152569.53125	1.82
@@ -7311,11 +7311,11 @@
 364.542114257812	7702.04541015625	0.09
 404.745391845703	7731.3017578125	0.09
 
-RECORD_TITLE:  MZ:401.0604 | RT:34.2 | grpid:612 | file:2
+RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531
 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
 XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 15
 PK$PEAK: m/z int. rel.int.
 100.988807678223	40817.30859375	25.9
@@ -7334,11 +7334,11 @@
 254.277374267578	4000.4482421875	2.54
 373.381866455078	3680.00122070312	2.34
 
-RECORD_TITLE:  MZ:404.1419 | RT:126.2 | grpid:618 | file:1
+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 136.051010131836	4214.84375	1.66
@@ -7350,11 +7350,11 @@
 215.409362792969	3903.9443359375	1.53
 254.295944213867	4236.8359375	1.66
 
-RECORD_TITLE:  MZ:404.1418 | RT:126.4 | grpid:618 | file:2
+RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
 XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 136.061737060547	186923.140625	67.72
@@ -7364,11 +7364,11 @@
 207.745498657227	2866.4462890625	1.04
 305.455352783203	3670.34033203125	1.33
 
-RECORD_TITLE:  MZ:407.2017 | RT:72.2 | grpid:625 | file:2
+RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
 XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055419921875	29241.109375	5.9
@@ -7403,11 +7403,11 @@
 302.942840576172	3783.8955078125	0.76
 344.885498046875	3337.09936523438	0.67
 
-RECORD_TITLE:  MZ:414.2344 | RT:113.6 | grpid:641 | file:1
+RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 101.072120666504	3460.662109375	2.89
@@ -7422,11 +7422,11 @@
 291.886047363281	3740.046875	3.12
 299.767974853516	4064.77465820312	3.39
 
-RECORD_TITLE:  MZ:417.2086 | RT:77.5 | grpid:651 | file:2
+RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 50
 PK$PEAK: m/z int. rel.int.
 101.071632385254	21183.01171875	8.79
@@ -7480,11 +7480,11 @@
 372.336669921875	3619.55493164062	1.5
 382.172210693359	4940.5458984375	2.05
 
-RECORD_TITLE:  MZ:422.249 | RT:77.3 | grpid:661 | file:1
+RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 11
 PK$PEAK: m/z int. rel.int.
 102.055618286133	3558.69995117188	20.47
@@ -7499,11 +7499,11 @@
 339.154357910156	17388.83984375	100
 387.176788330078	4423.681640625	25.44
 
-RECORD_TITLE:  MZ:422.249 | RT:77.5 | grpid:661 | file:2
+RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 12
 PK$PEAK: m/z int. rel.int.
 120.080558776855	4530.3798828125	17.86
@@ -7519,11 +7519,11 @@
 438.548736572266	3631.70874023438	14.32
 442.898986816406	3885.36962890625	15.31
 
-RECORD_TITLE:  MZ:423.1868 | RT:84.2 | grpid:664 | file:1
+RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
 XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 101.071411132812	46732.83203125	5.16
@@ -7552,11 +7552,11 @@
 277.118377685547	22414.9140625	2.48
 410.809265136719	3803.65478515625	0.42
 
-RECORD_TITLE:  MZ:429.1367 | RT:71.2 | grpid:678 | file:1
+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 34
 PK$PEAK: m/z int. rel.int.
 100.719017028809	3763.74951171875	0.58
@@ -7594,11 +7594,11 @@
 217.347595214844	4307.0146484375	0.66
 429.138000488281	48227.66796875	7.44
 
-RECORD_TITLE:  MZ:429.1367 | RT:71.2 | grpid:678 | file:1
+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 109.076507568359	22044.865234375	3.31
@@ -7635,11 +7635,11 @@
 429.189208984375	7144.87353515625	1.07
 443.335296630859	3914.4736328125	0.59
 
-RECORD_TITLE:  MZ:429.1368 | RT:71.4 | grpid:678 | file:2
+RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 32
 PK$PEAK: m/z int. rel.int.
 100.022125244141	4625.44140625	0.64
@@ -7675,11 +7675,11 @@
 216.080032348633	214835.734375	29.84
 429.137145996094	43531.05078125	6.05
 
-RECORD_TITLE:  MZ:429.1367 | RT:71.4 | grpid:678 | file:2
+RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
 XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 38
 PK$PEAK: m/z int. rel.int.
 107.576271057129	4735.4990234375	0.59
@@ -7721,11 +7721,11 @@
 429.138336181641	53041.6484375	6.56
 429.190673828125	6378.42626953125	0.79
 
-RECORD_TITLE:  MZ:436.2162 | RT:113.6 | grpid:699 | file:1
+RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
 XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 114.550689697266	3498.04321289062	3.12
@@ -7739,11 +7739,11 @@
 419.187896728516	22114.62890625	19.75
 436.216918945312	111983.46875	100
 
-RECORD_TITLE:  MZ:437.26 | RT:82.7 | grpid:705 | file:1
+RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 10
 PK$PEAK: m/z int. rel.int.
 132.101959228516	26250.365234375	82.02
@@ -7757,11 +7757,11 @@
 434.605041503906	3691.54809570312	11.53
 437.200073242188	32005.328125	100
 
-RECORD_TITLE:  MZ:437.26 | RT:82.9 | grpid:705 | file:2
+RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203
 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993
 XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 17
 PK$PEAK: m/z int. rel.int.
 101.581962585449	3264.87109375	10.21
@@ -7782,11 +7782,11 @@
 338.132141113281	23234.115234375	72.68
 437.202575683594	31969.298828125	100
 
-RECORD_TITLE:  MZ:452.1902 | RT:112.8 | grpid:739 | file:1
+RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 173.128677368164	4687.68310546875	10.24
@@ -7794,11 +7794,11 @@
 431.172515869141	3883.38818359375	8.48
 452.188873291016	45768.69140625	100
 
-RECORD_TITLE:  MZ:452.1902 | RT:113 | grpid:739 | file:2
+RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
 XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 7
 PK$PEAK: m/z int. rel.int.
 102.97029876709	3784.47021484375	9.16
@@ -7809,11 +7809,11 @@
 183.460662841797	3233.1337890625	7.83
 452.1904296875	41310.8359375	100
 
-RECORD_TITLE:  MZ:461.2099 | RT:76.5 | grpid:757 | file:1
+RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 112.037246704102	77182.6015625	4.57
@@ -7823,11 +7823,11 @@
 224.089447021484	78458.5234375	4.65
 242.099761962891	1689058.875	100
 
-RECORD_TITLE:  MZ:461.2099 | RT:77.5 | grpid:757 | file:2
+RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
 XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 9
 PK$PEAK: m/z int. rel.int.
 108.938446044922	3487.57153320312	0.29
@@ -7840,11 +7840,11 @@
 242.09977722168	1194436.5	100
 483.839416503906	4609.6552734375	0.39
 
-RECORD_TITLE:  MZ:462.2188 | RT:57.7 | grpid:759 | file:2
+RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
 XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 33
 PK$PEAK: m/z int. rel.int.
 102.055290222168	25408.091796875	7.69
@@ -7881,11 +7881,11 @@
 288.119079589844	46286.41015625	14.01
 359.028900146484	14643.9267578125	4.43
 
-RECORD_TITLE:  MZ:476.1868 | RT:81.2 | grpid:787 | file:1
+RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 25
 PK$PEAK: m/z int. rel.int.
 102.055404663086	20465.25	11.34
@@ -7914,11 +7914,11 @@
 302.142669677734	24162.619140625	13.39
 396.660095214844	3955.03051757812	2.19
 
-RECORD_TITLE:  MZ:476.187 | RT:81.3 | grpid:787 | file:2
+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	20673.876953125	11.67
@@ -7944,11 +7944,11 @@
 301.139099121094	8046.48291015625	4.54
 302.141845703125	19948.310546875	11.26
 
-RECORD_TITLE:  MZ:476.187 | RT:81.3 | grpid:787 | file:2
+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 22
 PK$PEAK: m/z int. rel.int.
 102.055328369141	22602.8671875	8.37
@@ -7974,11 +7974,11 @@
 360.640808105469	4196.35400390625	1.55
 480.125091552734	3905.12133789062	1.45
 
-RECORD_TITLE:  MZ:487.1776 | RT:66.7 | grpid:812 | file:1
+RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 6
 PK$PEAK: m/z int. rel.int.
 103.690208435059	5716.66162109375	0.05
@@ -7988,22 +7988,22 @@
 244.092468261719	104115.34375	0.95
 448.8837890625	6051.86181640625	0.06
 
-RECORD_TITLE:  MZ:487.1779 | RT:66.9 | grpid:812 | file:2
+RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
 XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 3
 PK$PEAK: m/z int. rel.int.
 112.050857543945	12582074	100
 244.092895507812	124155.421875	0.99
 294.906677246094	6473.75732421875	0.05
 
-RECORD_TITLE:  MZ:494.1976 | RT:49.9 | grpid:830 | file:1
+RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 31
 PK$PEAK: m/z int. rel.int.
 102.055335998535	154721.296875	15
@@ -8038,11 +8038,11 @@
 329.134429931641	7357.294921875	0.71
 426.685913085938	4104.65283203125	0.4
 
-RECORD_TITLE:  MZ:494.1976 | RT:50.1 | grpid:830 | file:2
+RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
 XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 29
 PK$PEAK: m/z int. rel.int.
 101.02392578125	4665.49853515625	0.46
@@ -8075,11 +8075,11 @@
 342.581665039062	3982.03881835938	0.4
 376.824645996094	3809.353515625	0.38
 
-RECORD_TITLE:  MZ:498.1687 | RT:81.2 | grpid:840 | file:1
+RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 27
 PK$PEAK: m/z int. rel.int.
 110.071174621582	19027.2734375	1.64
@@ -8110,11 +8110,11 @@
 480.158355712891	21752.802734375	1.88
 498.169158935547	1157278.375	100
 
-RECORD_TITLE:  MZ:498.1689 | RT:81.3 | grpid:840 | file:2
+RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 21
 PK$PEAK: m/z int. rel.int.
 106.049766540527	6611.89404296875	0.52
@@ -8139,11 +8139,11 @@
 480.157287597656	16194.7509765625	1.28
 498.169281005859	1265792.25	100
 
-RECORD_TITLE:  MZ:498.1697 | RT:81.3 | grpid:840 | file:2
+RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
 XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 13
 PK$PEAK: m/z int. rel.int.
 101.778099060059	3795.03295898438	25.33
@@ -8160,11 +8160,11 @@
 369.124267578125	5257.81591796875	35.1
 498.169372558594	14981.3701171875	100
 
-RECORD_TITLE:  MZ:499.2504 | RT:129.3 | grpid:843 | file:1
+RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 8
 PK$PEAK: m/z int. rel.int.
 118.086380004883	7052.74462890625	0.36
@@ -8176,11 +8176,11 @@
 231.17024230957	75057.1484375	3.83
 473.909973144531	4030.2705078125	0.21
 
-RECORD_TITLE:  MZ:499.2504 | RT:129.5 | grpid:843 | file:2
+RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
 XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 
 PK$NUM_PEAK: 4
 PK$PEAK: m/z int. rel.int.
 110.034912109375	5403.05908203125	0.28