Mercurial > repos > tomnl > metfrag
changeset 3:5ee936e570a7 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b5d5fdc81a1756000dc25d4aa672fec1ece732a
| author | tomnl |
|---|---|
| date | Tue, 25 Jun 2019 06:02:26 -0400 |
| parents | d040e27b6225 |
| children | eb581a101672 |
| files | metfrag.py metfrag.xml test-data/FU000001.tabular test-data/FU000001_all_col.tabular test-data/FU000001_suspect.txt test-data/metfrag_massbank.tabular test-data/metfrag_msp.tabular test-data/winter_pos.tabular |
| diffstat | 8 files changed, 353 insertions(+), 354 deletions(-) [+] |
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--- a/metfrag.py Mon Jun 03 11:20:55 2019 -0400 +++ b/metfrag.py Tue Jun 25 06:02:26 2019 -0400 @@ -404,8 +404,7 @@ # merge outputs with open(args.result_pth, 'a') as merged_outfile: - dwriter = csv.DictWriter(merged_outfile, fieldnames=headers, delimiter='\t', quotechar='"', - quoting=csv.QUOTE_NONNUMERIC,) + dwriter = csv.DictWriter(merged_outfile, fieldnames=headers, delimiter='\t', quotechar='"') dwriter.writeheader() for fn in outfiles:
--- a/metfrag.xml Mon Jun 03 11:20:55 2019 -0400 +++ b/metfrag.xml Tue Jun 25 06:02:26 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="metfrag" name="MetFrag" version="0.1.7"> +<tool id="metfrag" name="MetFrag" version="0.1.8"> <description> </description> <requirements> <requirement type="package" version="2.4.2">metfrag</requirement>
--- a/test-data/FU000001.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/FU000001.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,3 +1,3 @@ -"name" "sample_name" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016_duplicate" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example_duplicate" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example 1" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0" +name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016_duplicate InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example_duplicate 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016 InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example 1 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0
--- a/test-data/FU000001_all_col.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/FU000001_all_col.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,3 +1,3 @@ -"polarity" "massbank" "name" "cols" "num_peaks" "sample_name" "precursor_type" "precursor_mz" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" -"POSITIVE" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "m/z int. rel.int." "8" "1_metfrag_result" "[M+H]+" "695.00" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016_duplicate" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example_duplicate" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0" -"POSITIVE" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "m/z int. rel.int." "8" "1_metfrag_result" "[M+H]+" "695.00" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example 1" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0" +polarity massbank name cols num_peaks sample_name precursor_type precursor_mz ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +POSITIVE 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide m/z int. rel.int. 8 1_metfrag_result [M+H]+ 695.00 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016_duplicate InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example_duplicate 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0 +POSITIVE 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide m/z int. rel.int. 8 1_metfrag_result [M+H]+ 695.00 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016 InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example 1 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0
--- a/test-data/FU000001_suspect.txt Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/FU000001_suspect.txt Tue Jun 25 06:02:26 2019 -0400 @@ -1,101 +1,101 @@ -"name" "sample_name" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "IUPACName" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" "SuspectListScore" "XlogP3" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "NA" "11629016" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "2" "C29H21ClF3IN2O5" "696.014" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "0.8339692289920397" "0.0" "7.6" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "NA" "57975471" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m0/s1" "UGAKGYFHYQHBSZ-NDEPHWFRSA-N" "UGAKGYFHYQHBSZ" "NDEPHWFRSA" "2" "C29H21ClF3IN2O5" "696.014" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "0.8339692289920397" "0.0" "7.6" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H13IN4O3]+" "25.824541635369282" "1889.0" "NA" "136495448" "InChI=1S/C33H18ClIN4O4/c34-16-9-11-20-26(13-16)38-30(42-32(20)40)28-22(18-5-1-3-7-24(18)36-28)15-23-19-6-2-4-8-25(19)37-29(23)31-39-27-14-17(35)10-12-21(27)33(41)43-31/h1-14,36-37H,15H2" "RVQREVWHTCLHIO-UHFFFAOYSA-N" "RVQREVWHTCLHIO" "UHFFFAOYSA" "2" "C33H18ClIN4O4" "696.006" "1" "5" "1.1027385146088249" "C1=CC=C2C(=C1)C(=C(N2)C3=NC4=C(C=CC(=C4)Cl)C(=O)O3)CC5=C(NC6=CC=CC=C65)C7=NC8=C(C=CC(=C8)I)C(=O)O7" "0.6514169573475941" "0.0" "8.1" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C18H18N3O8S4]+" "34.611881071990844" "1013.0" "NA" "60075586" "InChI=1S/C26H23N3O12S4/c1-13(24-27(6-3-7-45(36,37)38)14-8-16-17(40-12-39-16)9-15(14)41-24)4-2-5-18-22(34)28(10-19(30)31)25(43-18)21-23(35)29(11-20(32)33)26(42)44-21/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,30,31)(H,32,33)(H,36,37,38)/p-1/b4-2?,18-5?,24-13?,25-21+" "HLBVTUZQHLJZEH-HMVOMVJYSA-M" "HLBVTUZQHLJZEH" "HMVOMVJYSA" "2" "C26H22N3O12S4" "696.009" "1" "5" "0.8393962480015572" "CC(=C1N(C2=CC3=C(C=C2O1)OCO3)CCCS(=O)(=O)[O-])C=CC=C4C(=O)N(/C(=C\5/C(=O)N(C(=S)S5)CC(=O)O)/S4)CC(=O)O" "0.6492507064752446" "0.0" "2.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C24H18Cl4N4O2-2H]+" "36.438567330061" "908.0" "NA" "91435560" "InChI=1S/C30H25Cl5N4O3S/c1-38-17-36-15-25(38)30(19-4-7-21(31)8-5-19,37-28(41)42-16-29(33,34)35)20-6-11-24-23(14-20)18(13-27(40)39(24)2)3-9-22-10-12-26(32)43-22/h4-8,10-15,17H,3,9,16H2,1-2H3,(H,37,41)" "ARZNJZKEQKWYPQ-UHFFFAOYSA-N" "ARZNJZKEQKWYPQ" "UHFFFAOYSA" "2" "C30H25Cl5N4O3S" "696.009" "1" "5" "0.7376705601207154" "CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4CCC5=CC=C(S5)Cl)C)NC(=O)OCC(Cl)(Cl)Cl" "0.6323325308090026" "0.0" "7.3" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C23H16BrClN2O6+H]+H+" "27.426163642614476" "1662.0" "NA" "3361077" "InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-20(25(32(31,35)30(36)44)19-10-11-23(38)18-7-2-1-6-17(18)19)8-9-21-24(22)27(40)37(26(21)39)16-5-3-4-15(12-16)28(41)42/h1-8,10-12,21-22,24-25,38H,9,13-14H2,(H,41,42)" "IFNMHNLYRKYLDI-UHFFFAOYSA-N" "IFNMHNLYRKYLDI" "UHFFFAOYSA" "2" "C32H23BrCl2N2O7" "696.007" "1" "5" "0.914793720607512" "C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O" "0.6019696898682549" "0.0" "4.4" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "532.0_177.2" "532.0:[C23H16BrClN2O6+H]+H+" "27.426163642614476" "1662.0" "NA" "4175995" "InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-19(24(32(31,35)30(36)44)21-9-8-15-4-1-2-7-18(15)25(21)38)10-11-20-23(22)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-10,12,20,22-24,38H,11,13-14H2,(H,41,42)" "OAPCCDGNPPDVOY-UHFFFAOYSA-N" "OAPCCDGNPPDVOY" "UHFFFAOYSA" "2" "C32H23BrCl2N2O7" "696.007" "1" "5" "0.914793720607512" "C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O" "0.6019696898682549" "0.0" "4.4" -"3-Man2GlcNAc; 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LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99656320" "InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m0/s1" "BBWKPJHTDIIOPM-XJKSGUPXSA-N" "BBWKPJHTDIIOPM" "XJKSGUPXSA" "2" "C30H24Cl4N2O7S" "696.006" "0" "5" "1.0103547844963272" "C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl" "0.3541372004296695" "0.0" "8.3" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99656321" "InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m1/s1" "BBWKPJHTDIIOPM-CJNGLKHVSA-N" "BBWKPJHTDIIOPM" "CJNGLKHVSA" "2" "C30H24Cl4N2O7S" "696.006" "0" "5" "1.0103547844963272" "C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl" "0.3541372004296695" "0.0" "8.3" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99656322" "InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16-/m0/s1" "BBWKPJHTDIIOPM-BBRMVZONSA-N" "BBWKPJHTDIIOPM" "BBRMVZONSA" "2" "C30H24Cl4N2O7S" "696.006" "0" "5" "1.0103547844963272" "C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl" "0.3541372004296695" "0.0" "8.3" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "10240382" "InChI=1S/C31H26BrIN2O4/c32-28-18-25(29(36)34-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-35(30(37)31(38)39)19-22-8-14-27(33)15-9-22/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39)" "UGXVXUGRQMNZST-UHFFFAOYSA-N" "UGXVXUGRQMNZST" "UHFFFAOYSA" "2" "C31H26BrIN2O4" "696.012" "0" "5" "0.9917473406072306" "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)C(=O)C(=O)O)Br" "0.34761514680340616" "0.0" "6.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "67187309" "InChI=1S/C31H26BrIN2O4/c32-27-18-24(29(36)34-17-16-21-10-12-23(13-11-21)22-6-2-1-3-7-22)14-15-25(27)19-35(30(37)31(38)39)20-26-8-4-5-9-28(26)33/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39)" "VBKNXDRTTDNKNN-UHFFFAOYSA-N" "VBKNXDRTTDNKNN" "UHFFFAOYSA" "2" "C31H26BrIN2O4" "696.012" "0" "5" "0.9917473406072306" "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)C(=O)C(=O)O)Br" "0.34761514680340616" "0.0" "6.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "57396985" "InChI=1S/C31H26Br2N2O7/c1-39-25-15-19(16-26(40-2)28(25)41-3)29(36)42-27-20(14-23(32)17-24(27)33)18-34-35-30(37)31(38,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,38H,1-3H3,(H,35,37)/b34-18+" "RVOZNPVXIRMODT-FABQOPTDSA-N" "RVOZNPVXIRMODT" "FABQOPTDSA" "2" "C31H26Br2N2O7" "696.011" "0" "5" "0.9801977561530815" "COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2/C=N/NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)Br)Br" "0.34356692773473774" "0.0" "6.4" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "123971066" "InChI=1S/C18H36O12Si9/c31-23-33-25-35-26-36-28-38-30-39(18-7-3-14(4-8-18)20-10-16-12-22-16)29-37-27-34-24-32-17-5-1-13(2-6-17)19-9-15-11-21-15/h1-8,15-16,39H,9-12,32-38H2,31H3" "YMHOIKXAIMEJIU-UHFFFAOYSA-N" "YMHOIKXAIMEJIU" "UHFFFAOYSA" "2" "C18H36O12Si9" "696.013" "0" "5" "0.9629679939713275" "C1C(O1)COC2=CC=C(C=C2)[SiH2]O[SiH2]O[SiH2]O[SiH](C3=CC=C(C=C3)OCC4CO4)O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH3]" "0.3375277622487673" "0.0" "NA" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "23570145" "InChI=1S/C21H26Cl6N8O6/c1-17(2,7-28-13(38)18(3,4)30-9(36)11-32-34-15(40-11)20(22,23)24)8-29-14(39)19(5,6)31-10(37)12-33-35-16(41-12)21(25,26)27/h7-8H2,1-6H3,(H,28,38)(H,29,39)(H,30,36)(H,31,37)" "YLRAOUYDIKQQFJ-UHFFFAOYSA-N" "YLRAOUYDIKQQFJ" "UHFFFAOYSA" "2" "C21H26Cl6N8O6" "696.011" "0" "5" "0.9535343637760305" "CC(C)(CNC(=O)C(C)(C)NC(=O)C1=NN=C(O1)C(Cl)(Cl)Cl)CNC(=O)C(C)(C)NC(=O)C2=NN=C(O2)C(Cl)(Cl)Cl" "0.33422120158461727" "0.0" "2.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "91181117" "InChI=1S/C31H26BrIN2O4/c32-29-18-26(31(38)34-17-16-22-6-10-25(11-7-22)24-4-2-1-3-5-24)12-13-27(29)20-35(39-30(37)21-36)19-23-8-14-28(33)15-9-23/h1-15,18,21H,16-17,19-20H2,(H,34,38)" "AVUMUFLJPLKNHH-UHFFFAOYSA-N" "AVUMUFLJPLKNHH" "UHFFFAOYSA" "2" "C31H26BrIN2O4" "696.012" "0" "5" "0.9109395428032485" "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)OC(=O)C=O)Br" "0.3192913859559184" "0.0" "7.4" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "91547147" "InChI=1S/C31H26BrIN2O4/c32-28-18-25(31(38)34-17-16-22-10-12-24(13-11-22)23-6-2-1-3-7-23)14-15-26(28)19-35(39-30(37)21-36)20-27-8-4-5-9-29(27)33/h1-15,18,21H,16-17,19-20H2,(H,34,38)" "XWROLQCLJRYRRA-UHFFFAOYSA-N" "XWROLQCLJRYRRA" "UHFFFAOYSA" "2" "C31H26BrIN2O4" "696.012" "0" "5" "0.9109395428032485" "C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)OC(=O)C=O)Br" "0.3192913859559184" "0.0" "7.4" -"3-Man2GlcNAc; 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LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99655131" "InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23+/m1/s1" "LTNOIMLGRMWAQH-ZFVCPDAYSA-N" "LTNOIMLGRMWAQH" "ZFVCPDAYSA" "2" "C23H36Cl6O7P2" "696.007" "0" "5" "0.42135449819531245" "CC[C@H](COP(=O)([C@@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl" "0.14768802471076795" "0.0" "7.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99655132" "InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19-,20-,23-,37?/m1/s1" "LTNOIMLGRMWAQH-FCKULIGBSA-N" "LTNOIMLGRMWAQH" "FCKULIGBSA" "2" "C23H36Cl6O7P2" "696.007" "0" "5" "0.42135449819531245" "CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@H](CC)Cl)Cl" "0.14768802471076795" "0.0" "7.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "99655133" "InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23-/m1/s1" "LTNOIMLGRMWAQH-MTSAVCEVSA-N" "LTNOIMLGRMWAQH" "MTSAVCEVSA" "2" "C23H36Cl6O7P2" "696.007" "0" "5" "0.42135449819531245" "CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl" "0.14768802471076795" "0.0" "7.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "59061695" "InChI=1S/C32H26I2O2/c1-23-3-7-25(8-4-23)33-27-11-15-29(16-12-27)35-31-19-21-32(22-20-31)36-30-17-13-28(14-18-30)34-26-9-5-24(2)6-10-26/h3-22H,1-2H3/q-2" "WUUPDBUPRWHYCZ-UHFFFAOYSA-N" "WUUPDBUPRWHYCZ" "UHFFFAOYSA" "2" "C32H26I2O2" "696.002" "0" "5" "0.35773694274355045" "CC1=CC=C(C=C1)[I-]C2=CC=C(C=C2)OC3=CC=C(C=C3)OC4=CC=C(C=C4)[I-]C5=CC=C(C=C5)C" "0.1253895773420079" "0.0" "10.6" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "122233141" "InChI=1S/C27H16F12O2S3/c1-8-12(5-6-42-8)17-19(24(32,33)26(36,37)22(17,28)29)15-10(3)43-11(4)16(15)20-18(13-7-14(21(40)41)44-9(13)2)23(30,31)27(38,39)25(20,34)35/h5-7H,1-4H3,(H,40,41)" "OBZFAKOHWMYQCL-UHFFFAOYSA-N" "OBZFAKOHWMYQCL" "UHFFFAOYSA" "2" "C27H16F12O2S3" "696.012" "0" "5" "0.33480948061707977" "CC1=C(C=CS1)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3C4=C(C(C(C4(F)F)(F)F)(F)F)C5=C(SC(=C5)C(=O)O)C)C)C" "0.1173533237655246" "0.0" "8.1" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "102007804" "InChI=1S/C32H28N2S8/c1-17-27(41-31(35)33(17)23-13-9-7-10-14-23)25(29-37-19(3)20(4)38-29)26(30-39-21(5)22(6)40-30)28-18(2)34(32(36)42-28)24-15-11-8-12-16-24/h7-16H,1-6H3" "QDHMXJCMWNDWLP-UHFFFAOYSA-N" "QDHMXJCMWNDWLP" "UHFFFAOYSA" "2" "C32H28N2S8" "696.002" "0" "5" "0.32816316795221173" "CC1=C(SC(=S)N1C2=CC=CC=C2)C(=C3SC(=C(S3)C)C)C(=C4SC(=C(S4)C)C)C5=C(N(C(=S)S5)C6=CC=CC=C6)C" "0.1150237395477491" "0.0" "10.6" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "59399364" "InChI=1S/C30H4F16N2/c31-11-7-8-12(32)16(36)20(40)24(44)28(8)47(27(7)23(43)19(39)15(11)35)5-2-1-3-6(4-5)48-29-9(13(33)17(37)21(41)25(29)45)10-14(34)18(38)22(42)26(46)30(10)48/h1-4H" "HZYFHPVOMOJBHQ-UHFFFAOYSA-N" "HZYFHPVOMOJBHQ" "UHFFFAOYSA" "2" "C30H4F16N2" "696.012" "0" "5" "0.3113315869246017" "C1=CC(=CC(=C1)N2C3=C(C4=C2C(=C(C(=C4F)F)F)F)C(=C(C(=C3F)F)F)F)N5C6=C(C7=C5C(=C(C(=C7F)F)F)F)C(=C(C(=C6F)F)F)F" "0.10912413964938823" "0.0" "9.7" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "122379375" "InChI=1S/C32H34Br2S2Si2/c1-37(2,29-11-7-5-8-12-29)32(38(3,4)30-13-9-6-10-14-30)31(35-23-25-15-19-27(33)20-16-25)36-24-26-17-21-28(34)22-18-26/h5-22H,23-24H2,1-4H3" "SLMVCJGPDQVUIP-UHFFFAOYSA-N" "SLMVCJGPDQVUIP" "UHFFFAOYSA" "2" "C32H34Br2S2Si2" "696.001" "0" "5" "0.2823983215157495" "C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)Br)[Si](C)(C)C4=CC=CC=C4" "0.09898280536918543" "0.0" "NA" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "122379377" "InChI=1S/C32H34Br2S2Si2/c1-37(2,27-17-7-5-8-18-27)32(38(3,4)28-19-9-6-10-20-28)31(35-23-25-15-11-13-21-29(25)33)36-24-26-16-12-14-22-30(26)34/h5-22H,23-24H2,1-4H3" "XUYYRWPUHZNJMJ-UHFFFAOYSA-N" "XUYYRWPUHZNJMJ" "UHFFFAOYSA" "2" "C32H34Br2S2Si2" "696.001" "0" "5" "0.2823983215157495" "C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=CC=C2Br)SCC3=CC=CC=C3Br)[Si](C)(C)C4=CC=CC=C4" "0.09898280536918543" "0.0" "NA" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "122379378" "InChI=1S/C32H34Br2S2Si2/c1-37(2,29-17-7-5-8-18-29)32(38(3,4)30-19-9-6-10-20-30)31(35-23-25-13-11-15-27(33)21-25)36-24-26-14-12-16-28(34)22-26/h5-22H,23-24H2,1-4H3" "FKZCOYMHSNAHJS-UHFFFAOYSA-N" "FKZCOYMHSNAHJS" "UHFFFAOYSA" "2" "C32H34Br2S2Si2" "696.001" "0" "5" "0.2823983215157495" "C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC(=CC=C2)Br)SCC3=CC(=CC=C3)Br)[Si](C)(C)C4=CC=CC=C4" "0.09898280536918543" "0.0" "NA" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "58037317" "InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)22(30)20(26(34)24(17)32)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3" "KPSSSUTXNWFLBI-UHFFFAOYSA-N" "KPSSSUTXNWFLBI" "UHFFFAOYSA" "2" "C28H30Cl6N4S2" "696.004" "0" "5" "0.27349497660624994" "CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C(C(=C3Cl)Cl)C4=NN=C(S4)CCCCCCC)Cl)C(=C2Cl)Cl)Cl" "0.09586211381697812" "0.0" "13.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "58037347" "InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-17-18(22(30)25(33)23(19)31)20(24(32)26(34)21(17)29)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3" "HWUBMUORQODZGL-UHFFFAOYSA-N" "HWUBMUORQODZGL" "UHFFFAOYSA" "2" "C28H30Cl6N4S2" "696.004" "0" "5" "0.27349497660624994" "CCCCCCCC1=NN=C(S1)C2=C(C(=C(C3=C2C(=C(C(=C3C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl)Cl)Cl)Cl" "0.09586211381697812" "0.0" "13.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "58037408" "InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)24(32)26(34)20(22(17)30)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3" "ULAPUHYFYPLECC-UHFFFAOYSA-N" "ULAPUHYFYPLECC" "UHFFFAOYSA" "2" "C28H30Cl6N4S2" "696.004" "0" "5" "0.27349497660624994" "CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C2Cl)Cl)C(=C(C(=C3Cl)C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl" "0.09586211381697812" "0.0" "13.9" -"3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "1_metfrag_result" "NA" "NA" "0.0" "NA" "NA" "134571739" "InChI=1S/C40H26Br2S/c1-39(2)31-12-6-5-11-27(31)30-21-36-38(22-33(30)39)43-37-14-8-7-13-32(37)40(36)34-19-23(41)15-17-28(34)25-9-3-4-10-26(25)29-18-16-24(42)20-35(29)40/h3-22H,1-2H3" "HSSJVXITXAEXPS-UHFFFAOYSA-N" "HSSJVXITXAEXPS" "UHFFFAOYSA" "2" "C40H26Br2S" "696.012" "0" "5" "0.26177830940310454" "CC1(C2=CC=CC=C2C3=CC4=C(C=C31)SC5=CC=CC=C5C46C7=C(C=CC(=C7)Br)C8=CC=CC=C8C9=C6C=C(C=C9)Br)C" "0.09175533094688311" "0.0" "12.3" +name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score SuspectListScore XlogP3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 NA 11629016 InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA 2 C29H21ClF3IN2O5 696.014 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 0.8339692289920397 0.0 7.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 NA 57975471 InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m0/s1 UGAKGYFHYQHBSZ-NDEPHWFRSA-N UGAKGYFHYQHBSZ NDEPHWFRSA 2 C29H21ClF3IN2O5 696.014 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 0.8339692289920397 0.0 7.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H13IN4O3]+ 25.824541635369282 1889.0 NA 136495448 InChI=1S/C33H18ClIN4O4/c34-16-9-11-20-26(13-16)38-30(42-32(20)40)28-22(18-5-1-3-7-24(18)36-28)15-23-19-6-2-4-8-25(19)37-29(23)31-39-27-14-17(35)10-12-21(27)33(41)43-31/h1-14,36-37H,15H2 RVQREVWHTCLHIO-UHFFFAOYSA-N RVQREVWHTCLHIO UHFFFAOYSA 2 C33H18ClIN4O4 696.006 1 5 1.1027385146088249 C1=CC=C2C(=C1)C(=C(N2)C3=NC4=C(C=CC(=C4)Cl)C(=O)O3)CC5=C(NC6=CC=CC=C65)C7=NC8=C(C=CC(=C8)I)C(=O)O7 0.6514169573475941 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C18H18N3O8S4]+ 34.611881071990844 1013.0 NA 60075586 InChI=1S/C26H23N3O12S4/c1-13(24-27(6-3-7-45(36,37)38)14-8-16-17(40-12-39-16)9-15(14)41-24)4-2-5-18-22(34)28(10-19(30)31)25(43-18)21-23(35)29(11-20(32)33)26(42)44-21/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,30,31)(H,32,33)(H,36,37,38)/p-1/b4-2?,18-5?,24-13?,25-21+ HLBVTUZQHLJZEH-HMVOMVJYSA-M HLBVTUZQHLJZEH HMVOMVJYSA 2 C26H22N3O12S4 696.009 1 5 0.8393962480015572 CC(=C1N(C2=CC3=C(C=C2O1)OCO3)CCCS(=O)(=O)[O-])C=CC=C4C(=O)N(/C(=C\5/C(=O)N(C(=S)S5)CC(=O)O)/S4)CC(=O)O 0.6492507064752446 0.0 2.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C24H18Cl4N4O2-2H]+ 36.438567330061 908.0 NA 91435560 InChI=1S/C30H25Cl5N4O3S/c1-38-17-36-15-25(38)30(19-4-7-21(31)8-5-19,37-28(41)42-16-29(33,34)35)20-6-11-24-23(14-20)18(13-27(40)39(24)2)3-9-22-10-12-26(32)43-22/h4-8,10-15,17H,3,9,16H2,1-2H3,(H,37,41) ARZNJZKEQKWYPQ-UHFFFAOYSA-N ARZNJZKEQKWYPQ UHFFFAOYSA 2 C30H25Cl5N4O3S 696.009 1 5 0.7376705601207154 CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4CCC5=CC=C(S5)Cl)C)NC(=O)OCC(Cl)(Cl)Cl 0.6323325308090026 0.0 7.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 3361077 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-20(25(32(31,35)30(36)44)19-10-11-23(38)18-7-2-1-6-17(18)19)8-9-21-24(22)27(40)37(26(21)39)16-5-3-4-15(12-16)28(41)42/h1-8,10-12,21-22,24-25,38H,9,13-14H2,(H,41,42) IFNMHNLYRKYLDI-UHFFFAOYSA-N IFNMHNLYRKYLDI UHFFFAOYSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 4175995 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-19(24(32(31,35)30(36)44)21-9-8-15-4-1-2-7-18(15)25(21)38)10-11-20-23(22)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-10,12,20,22-24,38H,11,13-14H2,(H,41,42) OAPCCDGNPPDVOY-UHFFFAOYSA-N OAPCCDGNPPDVOY UHFFFAOYSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 4453270 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-21-19(25(32(31,35)30(36)44)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-9,11-12,20-21,23,25,38H,10,13-14H2,(H,41,42) ALAGNPRCXUPOIF-UHFFFAOYSA-N ALAGNPRCXUPOIF UHFFFAOYSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 6647534 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-21-19(25(32(31,35)30(36)44)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-9,11-12,20-21,23,25,38H,10,13-14H2,(H,41,42)/t20-,21+,23-,25+,31+,32-/m0/s1 ALAGNPRCXUPOIF-HAKYKWIKSA-N ALAGNPRCXUPOIF HAKYKWIKSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 6647686 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-19(24(32(31,35)30(36)44)21-9-8-15-4-1-2-7-18(15)25(21)38)10-11-20-23(22)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-10,12,20,22-24,38H,11,13-14H2,(H,41,42)/t20-,22+,23-,24+,31+,32-/m0/s1 OAPCCDGNPPDVOY-HOJLYTEOSA-N OAPCCDGNPPDVOY HOJLYTEOSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C23H16BrClN2O6+H]+H+ 27.426163642614476 1662.0 NA 6647838 InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-20(25(32(31,35)30(36)44)19-10-11-23(38)18-7-2-1-6-17(18)19)8-9-21-24(22)27(40)37(26(21)39)16-5-3-4-15(12-16)28(41)42/h1-8,10-12,21-22,24-25,38H,9,13-14H2,(H,41,42)/t21-,22+,24-,25-,31+,32-/m0/s1 IFNMHNLYRKYLDI-RODDPSAXSA-N IFNMHNLYRKYLDI RODDPSAXSA 2 C32H23BrCl2N2O7 696.007 1 5 0.914793720607512 C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O 0.6019696898682549 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 11765433 InChI=1S/C31H26Br2N2O7/c1-16-2-8-20-21(14-16)28(37)31(27(20)36)25(30(39)40)24(26(42-31)17-3-9-22(32)23(33)15-17)29(38)34-18-4-6-19(7-5-18)35-10-12-41-13-11-35/h2-9,14-15,24-26H,10-13H2,1H3,(H,34,38)(H,39,40)/t24-,25-,26-,31+/m0/s1 PSIGPYLZRLKKOO-WJQRCLFPSA-N PSIGPYLZRLKKOO WJQRCLFPSA 2 C31H26Br2N2O7 696.011 0 5 1.711802290079345 CC1=CC2=C(C=C1)C(=O)[C@@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Br)Br)C(=O)NC5=CC=C(C=C5)N6CCOCC6)C(=O)O 0.6 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 101342917 InChI=1S/C31H26Br2N2O7/c1-16-2-8-20-21(14-16)28(37)31(27(20)36)25(30(39)40)24(26(42-31)17-3-9-22(32)23(33)15-17)29(38)34-18-4-6-19(7-5-18)35-10-12-41-13-11-35/h2-9,14-15,24-26H,10-13H2,1H3,(H,34,38)(H,39,40)/t24-,25-,26-,31?/m0/s1 PSIGPYLZRLKKOO-CEJCJLRISA-N PSIGPYLZRLKKOO CEJCJLRISA 2 C31H26Br2N2O7 696.011 0 5 1.711802290079345 CC1=CC2=C(C=C1)C(=O)C3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Br)Br)C(=O)NC5=CC=C(C=C5)N6CCOCC6)C(=O)O 0.6 0.0 4.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C19H13F3IN4OS+2H]+H+ 24.396732139409135 2132.0 NA 58311854 InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/b20-8-/t16-/m0/s1 UNDZFJOZUREPNR-AAOXPJKVSA-N UNDZFJOZUREPNR AAOXPJKVSA 2 C25H19F6IN4O3S 696.013 1 5 0.9868603090760153 C1CO[C@@H](CN1C2=NC(=O)/C(=C/C3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)/S2)CO 0.596154807470748 0.0 5.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C19H13F3IN4OS+2H]+H+ 24.396732139409135 2132.0 NA 86654586 InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/t16-/m0/s1 UNDZFJOZUREPNR-INIZCTEOSA-N UNDZFJOZUREPNR INIZCTEOSA 2 C25H19F6IN4O3S 696.013 1 5 0.9868603090760153 C1CO[C@@H](CN1C2=NC(=O)C(=CC3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)S2)CO 0.596154807470748 0.0 5.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C19H13F3IN4OS+2H]+H+ 24.396732139409135 2132.0 NA 87322162 InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/b20-8- UNDZFJOZUREPNR-ZBKNUEDVSA-N UNDZFJOZUREPNR ZBKNUEDVSA 2 C25H19F6IN4O3S 696.013 1 5 0.9868603090760153 C1COC(CN1C2=NC(=O)/C(=C/C3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)/S2)CO 0.596154807470748 0.0 5.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C20H19BrN6O3S2-2H]+ 37.278984343576035 865.0 NA 43947966 InChI=1S/C24H25BrN8O4S4/c1-4-38-24-31-29-22(40-24)27-20(34)14-39-23-30-28-19(33(23)17-9-7-16(25)8-10-17)13-26-21(35)15-5-11-18(12-6-15)41(36,37)32(2)3/h5-12H,4,13-14H2,1-3H3,(H,26,35)(H,27,29,34) RECQKZVOVKJJHM-UHFFFAOYSA-N RECQKZVOVKJJHM UHFFFAOYSA 2 C24H25BrN8O4S4 696.006 1 5 0.5605473962727897 CCSC1=NN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)CNC(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)C 0.5788701710887454 0.0 3.5 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C19H12BrClF3N5O3+2H]+H+ 22.026022643576233 2650.0 NA 58507307 InChI=1S/C26H18BrCl2F3N8O3/c1-12-6-13(28)7-16(24(41)33-2)21(12)35-25(42)20-8-14(36-40(20)23-18(29)4-3-5-34-23)11-39-37-19-10-15(43-26(30,31)32)9-17(27)22(19)38-39/h3-10H,11H2,1-2H3,(H,33,41)(H,35,42) LJOFHMMWQGCRLH-UHFFFAOYSA-N LJOFHMMWQGCRLH UHFFFAOYSA 2 C26H18BrCl2F3N8O3 696.001 1 5 0.8986826906114412 CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C5C=C(C=C(C5=N4)Br)OC(F)(F)F 0.5409300110817962 0.0 7.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C19H12BrClF3N5O3+2H]+H+ 22.026022643576233 2650.0 NA 58507418 InChI=1S/C26H18BrCl2F3N8O3/c1-12-6-13(28)7-16(24(41)33-2)21(12)35-25(42)20-8-14(37-40(20)23-18(29)4-3-5-34-23)11-39-19-10-15(43-26(30,31)32)9-17(27)22(19)36-38-39/h3-10H,11H2,1-2H3,(H,33,41)(H,35,42) QPSGUXLTRXDQBZ-UHFFFAOYSA-N QPSGUXLTRXDQBZ UHFFFAOYSA 2 C26H18BrCl2F3N8O3 696.001 1 5 0.8986826906114412 CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4C5=CC(=CC(=C5N=N4)Br)OC(F)(F)F 0.5409300110817962 0.0 6.5 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C20H12N4O10S2]+ 28.522666498480845 1529.0 NA 136145667 InChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,33-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/p-4/b2-1+,31-29?,32-30? LWQNXPPXZNGPSL-QJBXUYTKSA-J LWQNXPPXZNGPSL QJBXUYTKSA 2 C28H16N4O14S2 696.01 1 5 0.5568182916026039 C1=CC(=C(C=C1N=NC2=C(C=C(C=C2C(=O)[O-])O)O)S(=O)(=O)[O-])/C=C/C3=C(C=C(C=C3)N=NC4=C(C=C(C=C4C(=O)[O-])O)O)S(=O)(=O)[O-] 0.4877440396570582 0.0 4.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C16H7F7N5O4S2+H]+H+ 26.626507594244412 1770.0 NA 3637833 InChI=1S/C24H12F8N6O6S2/c25-21(26,17(39)35-19-33-15(9-45-19)11-1-5-13(6-2-11)37(41)42)23(29,30)24(31,32)22(27,28)18(40)36-20-34-16(10-46-20)12-3-7-14(8-4-12)38(43)44/h1-10H,(H,33,35,39)(H,34,36,40) NZFLQUTVLNHBKH-UHFFFAOYSA-N NZFLQUTVLNHBKH UHFFFAOYSA 2 C24H12F8N6O6S2 696.013 1 5 0.5498593623810616 C1=CC(=CC=C1C2=CSC(=N2)NC(=O)C(C(C(C(C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-] 0.46585478820190873 0.0 6.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C18H6F13O4-H]+ 27.34894600110002 1672.0 NA 130220060 InChI=1S/C22H7F19O4/c1-16(23,14(42)44-12-8(19(30,31)32)2-6(17(24,25)26)3-9(12)20(33,34)35)15(43)45-13-10(21(36,37)38)4-7(18(27,28)29)5-11(13)22(39,40)41/h2-5H,1H3 LTKADULOUWVPLY-UHFFFAOYSA-N LTKADULOUWVPLY UHFFFAOYSA 2 C22H7F19O4 696.004 1 5 0.5212255803013586 CC(C(=O)OC1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(=O)OC2=C(C=C(C=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)F 0.4632289295996166 0.0 9.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126165549 InChI=1S/C27H23Cl2IN4O6/c1-3-11-39-18-9-7-17(8-10-18)32-26(36)27(37)34-31-14-16-12-20(30)25(22(13-16)38-2)40-15-23(35)33-21-6-4-5-19(28)24(21)29/h3-10,12-14H,1,11,15H2,2H3,(H,32,36)(H,33,35)(H,34,37)/b31-14- ZXLNXUCVAASAPK-AQLQTECXSA-N ZXLNXUCVAASAPK AQLQTECXSA 2 C27H23Cl2IN4O6 696.004 0 5 1.307330104532357 COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=C(C(=CC=C3)Cl)Cl 0.458229357014738 0.0 5.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126176306 InChI=1S/C27H23Cl2IN4O6/c1-3-8-39-21-6-4-19(5-7-21)33-26(36)27(37)34-31-14-16-9-22(30)25(23(10-16)38-2)40-15-24(35)32-20-12-17(28)11-18(29)13-20/h3-7,9-14H,1,8,15H2,2H3,(H,32,35)(H,33,36)(H,34,37)/b31-14- SMKIBWKYPXGHKO-AQLQTECXSA-N SMKIBWKYPXGHKO AQLQTECXSA 2 C27H23Cl2IN4O6 696.004 0 5 1.307330104532357 COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=CC(=CC(=C3)Cl)Cl 0.458229357014738 0.0 5.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126181880 InChI=1S/C27H23Cl2IN4O6/c1-3-10-39-19-7-4-17(5-8-19)33-26(36)27(37)34-31-14-16-11-22(30)25(23(12-16)38-2)40-15-24(35)32-18-6-9-20(28)21(29)13-18/h3-9,11-14H,1,10,15H2,2H3,(H,32,35)(H,33,36)(H,34,37)/b31-14- SSCCUYZRXCBWLY-AQLQTECXSA-N SSCCUYZRXCBWLY AQLQTECXSA 2 C27H23Cl2IN4O6 696.004 0 5 1.307330104532357 COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=CC(=C(C=C3)Cl)Cl 0.458229357014738 0.0 5.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 87782314 InChI=1S/C26H26BrCl3F2N4O5/c27-2-1-17(28)26(37)36-23-11-16-21(14-24(23)41-10-9-40-8-7-39-6-5-38-4-3-31)33-15-34-25(16)35-22-13-19(30)18(29)12-20(22)32/h1,11-15H,2-10H2,(H,36,37)(H,33,34,35) SPWMUOZGHAICCT-UHFFFAOYSA-N SPWMUOZGHAICCT UHFFFAOYSA 2 C26H26BrCl3F2N4O5 696.012 0 5 1.269389292157495 C1=C2C(=CC(=C1NC(=O)C(=CCBr)Cl)OCCOCCOCCOCCF)N=CN=C2NC3=CC(=C(C=C3F)Cl)Cl 0.44493080755207653 0.0 5.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 101128374 InChI=1S/C31H26Br2N2O7/c1-17(35-30(38)19-11-7-8-12-20(19)31(35)39)29(37)34-14-13-21-24(26(33)28(41-3)27(40-2)25(21)32)22(34)15-23(36)42-16-18-9-5-4-6-10-18/h4-14,17,22H,15-16H2,1-3H3/t17-,22?/m0/s1 VQVDNJOOJNFASR-LBOXEOMUSA-N VQVDNJOOJNFASR LBOXEOMUSA 2 C31H26Br2N2O7 696.011 0 5 1.2645302589413787 C[C@@H](C(=O)N1C=CC2=C(C1CC(=O)OCC3=CC=CC=C3)C(=C(C(=C2Br)OC)OC)Br)N4C(=O)C5=CC=CC=C5C4=O 0.44322767866472434 0.0 5.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result 532.0_177.2 532.0:[C25H24BrS4]+H+ 34.12498017434725 1044.0 NA 89025980 InChI=1S/C29H27BrF6S4/c1-4-5-6-7-8-17-9-10-20(39-17)21-11-12-22(40-21)23-13-18(15(2)37-23)25-26(19-14-24(30)38-16(19)3)28(33,34)29(35,36)27(25,31)32/h9-11,13-14,22H,4-8,12H2,1-3H3 ZEBFTVLZNBIYSW-UHFFFAOYSA-N ZEBFTVLZNBIYSW UHFFFAOYSA 2 C29H27BrF6S4 696.008 1 5 0.2413568479140241 CCCCCCC1=CC=C(S1)C2=CCC(S2)C3=CC(=C(S3)C)C4=C(C(C(C4(F)F)(F)F)(F)F)C5=C(SC(=C5)Br)C 0.43463880286761203 0.0 11.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125955837 InChI=1S/C26H26Br2N4O9/c1-4-39-25(36)22-13(2)30-26(37)31-23(22)15-5-6-18(19(9-15)38-3)40-11-20(33)32-29-10-14-7-16(27)24(17(28)8-14)41-12-21(34)35/h5-10,23H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,37)/b29-10-/t23-/m1/s1 DQFLPEODZYFARR-FCTGYDDRSA-N DQFLPEODZYFARR FCTGYDDRSA 2 C26H26Br2N4O9 696.007 0 5 1.1632101079467916 CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC(=C(C=C2)OCC(=O)N/N=C\C3=CC(=C(C(=C3)Br)OCC(=O)O)Br)OC)C 0.40771417868340676 0.0 3.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125955842 InChI=1S/C26H26Br2N4O9/c1-4-39-25(36)22-13(2)30-26(37)31-23(22)15-5-6-18(19(9-15)38-3)40-11-20(33)32-29-10-14-7-16(27)24(17(28)8-14)41-12-21(34)35/h5-10,23H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,37)/b29-10-/t23-/m0/s1 DQFLPEODZYFARR-OPUWONHNSA-N DQFLPEODZYFARR OPUWONHNSA 2 C26H26Br2N4O9 696.007 0 5 1.1632101079467916 CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC(=C(C=C2)OCC(=O)N/N=C\C3=CC(=C(C(=C3)Br)OCC(=O)O)Br)OC)C 0.40771417868340676 0.0 3.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 16449005 InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37) JGOOVQQFXJBBRX-UHFFFAOYSA-N JGOOVQQFXJBBRX UHFFFAOYSA 2 C30H24Cl4N2O7S 696.006 0 5 1.1237965920678823 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.39389943520257553 0.0 8.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656313 InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37)/t16-/m1/s1 JGOOVQQFXJBBRX-MRXNPFEDSA-N JGOOVQQFXJBBRX MRXNPFEDSA 2 C30H24Cl4N2O7S 696.006 0 5 1.1237965920678823 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.39389943520257553 0.0 8.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656317 InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37)/t16-/m0/s1 JGOOVQQFXJBBRX-INIZCTEOSA-N JGOOVQQFXJBBRX INIZCTEOSA 2 C30H24Cl4N2O7S 696.006 0 5 1.1237965920678823 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.39389943520257553 0.0 8.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126294797 InChI=1S/C33H22Br2N4O4/c1-2-41-27-16-23(29(34)30(35)31(27)42-19-22-11-4-3-10-21(22)17-36)18-37-39-32(28-15-20-9-5-8-14-26(20)43-28)38-25-13-7-6-12-24(25)33(39)40/h3-16,18H,2,19H2,1H3 ILIQKMCYYHSUQW-UHFFFAOYSA-N ILIQKMCYYHSUQW UHFFFAOYSA 2 C33H22Br2N4O4 696.001 0 5 1.119102897043988 CCOC1=C(C(=C(C(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=CC=CC=C5O4)Br)Br)OCC6=CC=CC=C6C#N 0.39225425863594876 0.0 7.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126307078 InChI=1S/C33H22Br2N4O4/c1-2-41-29-14-20(13-26(35)31(29)42-19-22-8-4-3-7-21(22)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)30-16-23-15-24(34)11-12-28(23)43-30/h3-16,18H,2,19H2,1H3 BBFCGZVZQKHQQD-UHFFFAOYSA-N BBFCGZVZQKHQQD UHFFFAOYSA 2 C33H22Br2N4O4 696.001 0 5 1.119102897043988 CCOC1=C(C(=CC(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=C(O4)C=CC(=C5)Br)Br)OCC6=CC=CC=C6C#N 0.39225425863594876 0.0 7.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126313793 InChI=1S/C33H22Br2N4O4/c1-2-41-29-15-23(26(35)16-30(29)42-19-21-8-4-3-7-20(21)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)31-14-22-13-24(34)11-12-28(22)43-31/h3-16,18H,2,19H2,1H3 VSUOQZWIOWRAPF-UHFFFAOYSA-N VSUOQZWIOWRAPF UHFFFAOYSA 2 C33H22Br2N4O4 696.001 0 5 1.119102897043988 CCOC1=C(C=C(C(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=C(O4)C=CC(=C5)Br)Br)OCC6=CC=CC=C6C#N 0.39225425863594876 0.0 7.8 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 71529242 InChI=1S/C26H26I2N4O3/c1-34-23-13-19(3-5-22(23)35-11-8-16-6-9-29-10-7-16)32-15-18-14-30-25(31-24(18)26(32)33)17-2-4-20(27)21(28)12-17/h2-5,12-14,16,29H,6-11,15H2,1H3 CKVDHBQJPYMTPG-UHFFFAOYSA-N CKVDHBQJPYMTPG UHFFFAOYSA 2 C26H26I2N4O3 696.009 0 5 1.0773004003812399 COC1=C(C=CC(=C1)N2CC3=CN=C(N=C3C2=O)C4=CC(=C(C=C4)I)I)OCCC5CCNCC5 0.3776021588327137 0.0 4.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 89387218 InChI=1S/C26H26I2N4O3/c1-32(2)24(29)18-6-8-19(9-7-18)25(33)31-23-21(12-17(15-28)13-22(23)35-3)26(34)30-20-10-4-16(14-27)5-11-20/h4-13,29H,14-15H2,1-3H3,(H,30,34)(H,31,33) CYLGFSGESQVPRL-UHFFFAOYSA-N CYLGFSGESQVPRL UHFFFAOYSA 2 C26H26I2N4O3 696.009 0 5 1.0720375753098432 CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2C(=O)NC3=CC=C(C=C3)CI)CI)OC 0.3757574977634195 0.0 5.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 16449006 InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37) BBWKPJHTDIIOPM-UHFFFAOYSA-N BBWKPJHTDIIOPM UHFFFAOYSA 2 C30H24Cl4N2O7S 696.006 0 5 1.0103547844963272 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.3541372004296695 0.0 8.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656319 InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16-/m1/s1 BBWKPJHTDIIOPM-CZUORRHYSA-N BBWKPJHTDIIOPM CZUORRHYSA 2 C30H24Cl4N2O7S 696.006 0 5 1.0103547844963272 C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.3541372004296695 0.0 8.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656320 InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m0/s1 BBWKPJHTDIIOPM-XJKSGUPXSA-N BBWKPJHTDIIOPM XJKSGUPXSA 2 C30H24Cl4N2O7S 696.006 0 5 1.0103547844963272 C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.3541372004296695 0.0 8.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656321 InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m1/s1 BBWKPJHTDIIOPM-CJNGLKHVSA-N BBWKPJHTDIIOPM CJNGLKHVSA 2 C30H24Cl4N2O7S 696.006 0 5 1.0103547844963272 C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.3541372004296695 0.0 8.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99656322 InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16-/m0/s1 BBWKPJHTDIIOPM-BBRMVZONSA-N BBWKPJHTDIIOPM BBRMVZONSA 2 C30H24Cl4N2O7S 696.006 0 5 1.0103547844963272 C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl 0.3541372004296695 0.0 8.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 10240382 InChI=1S/C31H26BrIN2O4/c32-28-18-25(29(36)34-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-35(30(37)31(38)39)19-22-8-14-27(33)15-9-22/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39) UGXVXUGRQMNZST-UHFFFAOYSA-N UGXVXUGRQMNZST UHFFFAOYSA 2 C31H26BrIN2O4 696.012 0 5 0.9917473406072306 C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)C(=O)C(=O)O)Br 0.34761514680340616 0.0 6.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 67187309 InChI=1S/C31H26BrIN2O4/c32-27-18-24(29(36)34-17-16-21-10-12-23(13-11-21)22-6-2-1-3-7-22)14-15-25(27)19-35(30(37)31(38)39)20-26-8-4-5-9-28(26)33/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39) VBKNXDRTTDNKNN-UHFFFAOYSA-N VBKNXDRTTDNKNN UHFFFAOYSA 2 C31H26BrIN2O4 696.012 0 5 0.9917473406072306 C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)C(=O)C(=O)O)Br 0.34761514680340616 0.0 6.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 57396985 InChI=1S/C31H26Br2N2O7/c1-39-25-15-19(16-26(40-2)28(25)41-3)29(36)42-27-20(14-23(32)17-24(27)33)18-34-35-30(37)31(38,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,38H,1-3H3,(H,35,37)/b34-18+ RVOZNPVXIRMODT-FABQOPTDSA-N RVOZNPVXIRMODT FABQOPTDSA 2 C31H26Br2N2O7 696.011 0 5 0.9801977561530815 COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2/C=N/NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)Br)Br 0.34356692773473774 0.0 6.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 123971066 InChI=1S/C18H36O12Si9/c31-23-33-25-35-26-36-28-38-30-39(18-7-3-14(4-8-18)20-10-16-12-22-16)29-37-27-34-24-32-17-5-1-13(2-6-17)19-9-15-11-21-15/h1-8,15-16,39H,9-12,32-38H2,31H3 YMHOIKXAIMEJIU-UHFFFAOYSA-N YMHOIKXAIMEJIU UHFFFAOYSA 2 C18H36O12Si9 696.013 0 5 0.9629679939713275 C1C(O1)COC2=CC=C(C=C2)[SiH2]O[SiH2]O[SiH2]O[SiH](C3=CC=C(C=C3)OCC4CO4)O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH3] 0.3375277622487673 0.0 NA +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 23570145 InChI=1S/C21H26Cl6N8O6/c1-17(2,7-28-13(38)18(3,4)30-9(36)11-32-34-15(40-11)20(22,23)24)8-29-14(39)19(5,6)31-10(37)12-33-35-16(41-12)21(25,26)27/h7-8H2,1-6H3,(H,28,38)(H,29,39)(H,30,36)(H,31,37) YLRAOUYDIKQQFJ-UHFFFAOYSA-N YLRAOUYDIKQQFJ UHFFFAOYSA 2 C21H26Cl6N8O6 696.011 0 5 0.9535343637760305 CC(C)(CNC(=O)C(C)(C)NC(=O)C1=NN=C(O1)C(Cl)(Cl)Cl)CNC(=O)C(C)(C)NC(=O)C2=NN=C(O2)C(Cl)(Cl)Cl 0.33422120158461727 0.0 2.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 91181117 InChI=1S/C31H26BrIN2O4/c32-29-18-26(31(38)34-17-16-22-6-10-25(11-7-22)24-4-2-1-3-5-24)12-13-27(29)20-35(39-30(37)21-36)19-23-8-14-28(33)15-9-23/h1-15,18,21H,16-17,19-20H2,(H,34,38) AVUMUFLJPLKNHH-UHFFFAOYSA-N AVUMUFLJPLKNHH UHFFFAOYSA 2 C31H26BrIN2O4 696.012 0 5 0.9109395428032485 C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)OC(=O)C=O)Br 0.3192913859559184 0.0 7.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 91547147 InChI=1S/C31H26BrIN2O4/c32-28-18-25(31(38)34-17-16-22-10-12-24(13-11-22)23-6-2-1-3-7-23)14-15-26(28)19-35(39-30(37)21-36)20-27-8-4-5-9-29(27)33/h1-15,18,21H,16-17,19-20H2,(H,34,38) XWROLQCLJRYRRA-UHFFFAOYSA-N XWROLQCLJRYRRA UHFFFAOYSA 2 C31H26BrIN2O4 696.012 0 5 0.9109395428032485 C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)OC(=O)C=O)Br 0.3192913859559184 0.0 7.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126102392 InChI=1S/C31H22FIN2O4S2/c1-38-26-15-20(14-25(33)28(26)39-18-19-6-3-2-4-7-19)16-27-30(37)35(31(40)41-27)24-9-5-8-21(17-24)29(36)34-23-12-10-22(32)11-13-23/h2-17H,18H2,1H3,(H,34,36)/b27-16+ JJAZHJBIBZTERG-JVWAILMASA-N JJAZHJBIBZTERG JVWAILMASA 2 C31H22FIN2O4S2 696.005 0 5 0.9100181562982479 COC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)C3=CC=CC(=C3)C(=O)NC4=CC=C(C=C4)F)I)OCC5=CC=CC=C5 0.31896843282856 0.0 7.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126324487 InChI=1S/C31H27Br2ClN4O3/c1-2-40-26-14-22(27(33)28(34)29(26)41-18-21-11-7-6-10-20(21)16-35)17-36-38-30(19-8-4-3-5-9-19)37-25-13-12-23(32)15-24(25)31(38)39/h6-7,10-15,17,19H,2-5,8-9,18H2,1H3 VSNGYBXHKGHOGO-UHFFFAOYSA-N VSNGYBXHKGHOGO UHFFFAOYSA 2 C31H27Br2ClN4O3 696.014 0 5 0.8844565359998953 CCOC1=C(C(=C(C(=C1)C=NN2C(=NC3=C(C2=O)C=C(C=C3)Br)C4CCCCC4)Br)Cl)OCC5=CC=CC=C5C#N 0.31000888635061913 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 89946248 InChI=1S/C26H26I2N4O3/c1-16-19(6-5-9-29-16)17-7-8-22-20(10-17)26(15-33-13-23(31-26)32(27)28)21-11-18(12-30-24(21)35-22)34-14-25(2,3)4/h5-12H,13-15H2,1-4H3/t26-/m0/s1 UUFNLNWQGWINOO-SANMLTNESA-N UUFNLNWQGWINOO SANMLTNESA 2 C26H26I2N4O3 696.009 0 5 0.8677523868138328 CC1=C(C=CC=N1)C2=CC3=C(C=C2)OC4=NC=C(C=C4[C@]35COCC(=N5)N(I)I)OCC(C)(C)C 0.30415395230261466 0.0 5.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125937452 InChI=1S/C29H27Cl2IN2O4S/c1-3-36-13-12-34-28(35)26(39-29(34)33-21-8-6-5-7-9-21)17-20-15-24(32)27(25(16-20)37-4-2)38-18-19-10-11-22(30)23(31)14-19/h5-11,14-17H,3-4,12-13,18H2,1-2H3/b26-17-,33-29? ZJTVXVIRKQBBGB-FHEXUPPKSA-N ZJTVXVIRKQBBGB FHEXUPPKSA 2 C29H27Cl2IN2O4S 696.011 0 5 0.8541897099081724 CCOCCN1C(=O)/C(=C/C2=CC(=C(C(=C2)I)OCC3=CC(=C(C=C3)Cl)Cl)OCC)/SC1=NC4=CC=CC=C4 0.2994001286919341 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 58798897 InChI=1S/C25H30I2O7/c1-24(2)31-19-14(26)10-16(18(28)22(19)33-24)30-21-17(29-12-13-8-6-5-7-9-13)11-15(27)20-23(21)34-25(3,4)32-20/h5-11,16-23,28H,12H2,1-4H3/t16?,17?,18-,19?,20?,21-,22?,23?/m1/s1 YHRHGNACTLNQGN-MSVSSSNLSA-N YHRHGNACTLNQGN MSVSSSNLSA 2 C25H30I2O7 696.008 0 5 0.8483004415983211 CC1(OC2[C@@H](C(C=C(C2O1)I)O[C@@H]3C(C=C(C4C3OC(O4)(C)C)I)OCC5=CC=CC=C5)O)C 0.2973358944013333 0.0 2.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 89252845 InChI=1S/C30H23BrCl2N6O3S/c1-15-21(31)26(42-3)23(33)25(22(15)32)37-29(40)18-13-43-27-24(18)34-14-35-28(27)38-30-36-19-6-4-5-7-20(19)39(30)12-16-8-10-17(41-2)11-9-16/h4-11,13-14H,12H2,1-3H3,(H,37,40)(H,34,35,36,38) DZJHAKPJINEMOQ-UHFFFAOYSA-N DZJHAKPJINEMOQ UHFFFAOYSA 2 C30H23BrCl2N6O3S 696.011 0 5 0.8479690479112307 CC1=C(C(=C(C(=C1Br)OC)Cl)NC(=O)C2=CSC3=C2N=CN=C3NC4=NC5=CC=CC=C5N4CC6=CC=C(C=C6)OC)Cl 0.29721973833973286 0.0 7.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 54040334 InChI=1S/C29H24Cl3N2O8PS/c1-19(40-43(37,41-21-13-7-3-8-14-21)42-22-15-9-4-10-16-22)25(28(36)39-18-29(30,31)32)34-26(35)24-27(34)44-23(33-24)17-38-20-11-5-2-6-12-20/h2-16,24,27H,17-18H2,1H3 LLWCQBOWHOEEKV-UHFFFAOYSA-N LLWCQBOWHOEEKV UHFFFAOYSA 2 C29H24Cl3N2O8PS 696.006 0 5 0.802287615875444 CC(=C(C(=O)OCC(Cl)(Cl)Cl)N1C2C(C1=O)N=C(S2)COC3=CC=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5 0.2812080415565713 0.0 7.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125938218 InChI=1S/C29H27Cl2IN2O4S/c1-3-37-25-16-20(15-24(32)27(25)38-18-19-10-11-22(30)23(31)14-19)17-26-28(35)34(12-7-13-36-2)29(39-26)33-21-8-5-4-6-9-21/h4-6,8-11,14-17H,3,7,12-13,18H2,1-2H3/b26-17-,33-29? KWLWCFSWZNZHMV-FHEXUPPKSA-N KWLWCFSWZNZHMV FHEXUPPKSA 2 C29H27Cl2IN2O4S 696.011 0 5 0.7890009666196232 CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CCCOC)I)OCC4=CC(=C(C=C4)Cl)Cl 0.27655096778134985 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125947328 InChI=1S/C29H27Cl2IN2O4S/c1-3-37-25-15-19(14-24(32)27(25)38-18-20-10-11-21(30)17-23(20)31)16-26-28(35)34(12-7-13-36-2)29(39-26)33-22-8-5-4-6-9-22/h4-6,8-11,14-17H,3,7,12-13,18H2,1-2H3/b26-16-,33-29? UUFVCPOBZUXMMD-IDLIYIPCSA-N UUFVCPOBZUXMMD IDLIYIPCSA 2 C29H27Cl2IN2O4S 696.011 0 5 0.7890009666196232 CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CCCOC)I)OCC4=C(C=C(C=C4)Cl)Cl 0.27655096778134985 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 135750302 InChI=1S/C33H22Br2N4O4/c34-22-7-3-20(4-8-22)26-16-28(38-32(42)36-26)24-14-18(1-11-30(24)40)13-19-2-12-31(41)25(15-19)29-17-27(37-33(43)39-29)21-5-9-23(35)10-6-21/h1-12,14-17,40-41H,13H2,(H,36,38,42)(H,37,39,43) XANFYWNVUJNWQZ-UHFFFAOYSA-N XANFYWNVUJNWQZ UHFFFAOYSA 2 C33H22Br2N4O4 696.001 0 5 0.7618843965781982 C1=CC(=CC=C1C2=NC(=O)NC(=C2)C3=C(C=CC(=C3)CC4=CC(=C(C=C4)O)C5=CC(=NC(=O)N5)C6=CC=C(C=C6)Br)O)Br 0.2670463993395698 0.0 6.5 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 125539833 InChI=1S/C35H26Br2N2O2S/c1-22-10-14-27(15-11-22)38-35-39(28-16-12-23(2)13-17-28)34(40)32(42-35)20-24-18-30(36)33(31(37)19-24)41-21-26-8-5-7-25-6-3-4-9-29(25)26/h3-20H,21H2,1-2H3/b32-20-,38-35? DQZCNSLAXAMUAG-WNKGWOGASA-N DQZCNSLAXAMUAG WNKGWOGASA 2 C35H26Br2N2O2S 696.008 0 5 0.7534971270591313 CC1=CC=C(C=C1)N=C2N(C(=O)/C(=C/C3=CC(=C(C(=C3)Br)OCC4=CC=CC5=CC=CC=C54)Br)/S2)C6=CC=C(C=C6)C 0.26410659622059696 0.0 10.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 46852587 InChI=1S/C28H30Br2N2O7S/c1-5-31(6-2)40(35,36)25-17-21(13-14-24(25)37-4)39-27-22(29)15-20(16-23(27)30)32(18-26(33)38-7-3)28(34)19-11-9-8-10-12-19/h8-17H,5-7,18H2,1-4H3 ZFUBYZJORYNXRJ-UHFFFAOYSA-N ZFUBYZJORYNXRJ UHFFFAOYSA 2 C28H30Br2N2O7S 696.014 0 5 0.7475175778116256 CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)N(CC(=O)OCC)C(=O)C3=CC=CC=C3)Br)OC 0.2620107177600435 0.0 6.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126094849 InChI=1S/C35H26Br2N2O2S/c36-30-18-26(19-31(37)33(30)41-23-28-16-9-15-27-14-7-8-17-29(27)28)20-32-34(40)39(22-25-12-5-2-6-13-25)35(42-32)38-21-24-10-3-1-4-11-24/h1-20H,21-23H2/b32-20+,38-35? KANRVAREHFPMRF-WQXOCIHXSA-N KANRVAREHFPMRF WQXOCIHXSA 2 C35H26Br2N2O2S 696.008 0 5 0.7209978285936886 C1=CC=C(C=C1)CN=C2N(C(=O)/C(=C\C3=CC(=C(C(=C3)Br)OCC4=CC=CC5=CC=CC=C54)Br)/S2)CC6=CC=CC=C6 0.25271533965301646 0.0 9.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 126097573 InChI=1S/C35H26Br2N2O2S/c36-29-18-28(33(31(37)20-29)41-23-27-16-9-15-26-14-7-8-17-30(26)27)19-32-34(40)39(22-25-12-5-2-6-13-25)35(42-32)38-21-24-10-3-1-4-11-24/h1-20H,21-23H2/b32-19+,38-35? RRMQHBWXPAXLRH-BNEXOLCMSA-N RRMQHBWXPAXLRH BNEXOLCMSA 2 C35H26Br2N2O2S 696.008 0 5 0.7209978285936886 C1=CC=C(C=C1)CN=C2N(C(=O)/C(=C\C3=CC(=CC(=C3OCC4=CC=CC5=CC=CC=C54)Br)Br)/S2)CC6=CC=CC=C6 0.25271533965301646 0.0 9.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 90445600 InChI=1S/C26H25IN4O5S3/c1-36-26(33)30-21(15-17-6-3-2-4-7-17)24(32)28-20(22-16-38-25(29-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)31-39(27,34)35/h2-13,16,20-21,31H,14-15H2,1H3,(H,28,32)(H,30,33) MQWOEZFWHBRSCE-UHFFFAOYSA-N MQWOEZFWHBRSCE UHFFFAOYSA 2 C26H25IN4O5S3 696.003 0 5 0.6522348352776904 COC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)NS(=O)(=O)I)C3=CSC(=N3)C4=CC=CS4 0.22861337634293905 0.0 5.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 20592522 InChI=1S/C28H33Br3N3O3/c1-17(35)32-8-4-18(5-9-32)12-25(36)33-10-6-19(7-11-33)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-34(37)28(21)27/h13-16,18-19,27,37H,2-12H2,1H3/q+1 URTGMQUJBAYYDK-UHFFFAOYSA-N URTGMQUJBAYYDK UHFFFAOYSA 2 C28H33Br3N3O3 696.007 0 5 0.635475197344247 CC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)C3C4=C(C=C(C=C4CCC5=CC(=C[N+](=C35)O)Br)Br)Br 0.2227389930579395 0.0 5.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 59070225 InChI=1S/C28H33Br3N3O3/c1-17(35)32-8-4-18(5-9-32)12-25(36)33-10-6-19(7-11-33)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-34(37)28(21)27/h13-16,18-19,27,37H,2-12H2,1H3/q+1/t27-/m1/s1 URTGMQUJBAYYDK-HHHXNRCGSA-N URTGMQUJBAYYDK HHHXNRCGSA 2 C28H33Br3N3O3 696.007 0 5 0.635475197344247 CC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@@H]3C4=C(C=C(C=C4CCC5=CC(=C[N+](=C35)O)Br)Br)Br 0.2227389930579395 0.0 5.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 123718058 InChI=1S/C34H26Cl2O4S4/c35-17-31(37)39-23(11-19-7-3-1-4-8-19)27-15-29-33(43-27)21-13-26-22(14-25(21)41-29)34-30(42-26)16-28(44-34)24(40-32(38)18-36)12-20-9-5-2-6-10-20/h1-10,13-16,23-24,31,37H,11-12,17-18H2 VHECPUAGZHOWKN-UHFFFAOYSA-N VHECPUAGZHOWKN UHFFFAOYSA 2 C34H26Cl2O4S4 696.009 0 5 0.620159297612116 C1=CC=C(C=C1)CC(C2=CC3=C(S2)C4=C(S3)C=C5C(=C4)SC6=C5SC(=C6)C(CC7=CC=CC=C7)OC(=O)CCl)OC(CCl)O 0.21737065122749794 0.0 10.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 117629573 InChI=1S/C26H22FIN4O6S2/c1-15(18-6-4-5-7-20(18)28)32-21-11-19(27)24(12-23(21)38-26(32)33)40(34,35)31(25-29-14-30-39-25)13-16-8-9-17(36-2)10-22(16)37-3/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1 BGTJBDALIUTNSZ-OAHLLOKOSA-N BGTJBDALIUTNSZ OAHLLOKOSA 2 C26H22FIN4O6S2 696.001 0 5 0.6197190277965029 C[C@H](C1=CC=CC=C1I)N2C3=CC(=C(C=C3OC2=O)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NS5)F 0.21721633323709755 0.0 5.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 117629576 InChI=1S/C26H22FIN4O6S2/c1-15(18-6-4-5-7-20(18)28)32-21-11-19(27)24(12-23(21)38-26(32)33)40(34,35)31(25-29-14-30-39-25)13-16-8-9-17(36-2)10-22(16)37-3/h4-12,14-15H,13H2,1-3H3 BGTJBDALIUTNSZ-UHFFFAOYSA-N BGTJBDALIUTNSZ UHFFFAOYSA 2 C26H22FIN4O6S2 696.001 0 5 0.6197190277965029 CC(C1=CC=CC=C1I)N2C3=CC(=C(C=C3OC2=O)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NS5)F 0.21721633323709755 0.0 5.3 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 71716522 InChI=1S/C30H26Br2N4O4S/c31-22-3-1-2-20(14-22)18-39-29-8-5-23(16-26(29)32)35-30-25-15-21(4-7-27(25)33-19-34-30)28-9-6-24(40-28)17-36-10-12-41(37,38)13-11-36/h1-9,14-16,19H,10-13,17-18H2,(H,33,34,35) YHNSVAUPQMOWBI-UHFFFAOYSA-N YHNSVAUPQMOWBI UHFFFAOYSA 2 C30H26Br2N4O4S 696.004 0 5 0.6193817974754213 C1CS(=O)(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)Br)Br 0.21709813138994408 0.0 6.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 25225767 InChI=1S/C25H26Br2F4N4O3S/c1-5-39-13-22(37)35(12-21(36)34(3)4)11-15-10-32-19(6-14(15)2)20-9-24(38-33-20,25(29,30)31)16-7-17(26)23(28)18(27)8-16/h6-8,10H,5,9,11-13H2,1-4H3 MUVORXDBVDYOJS-UHFFFAOYSA-N MUVORXDBVDYOJS UHFFFAOYSA 2 C25H26Br2F4N4O3S 696.003 0 5 0.6120596074514182 CCSCC(=O)N(CC1=CN=C(C=C1C)C2=NOC(C2)(C3=CC(=C(C(=C3)Br)F)Br)C(F)(F)F)CC(=O)N(C)C 0.2145316469075578 0.0 5.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 137090190 InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26+ PIORHMFYKNBUEE-WMPKNSHKSA-N PIORHMFYKNBUEE WMPKNSHKSA 2 C31H26I2N2O 696.013 0 5 0.57137268610742 C1CN2CC[C@@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@@H]1C5=CC=CC=C5)C6=CC=CC=C6 0.20027056491936432 0.0 8.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 137090191 InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26-/m1/s1 PIORHMFYKNBUEE-CLJLJLNGSA-N PIORHMFYKNBUEE CLJLJLNGSA 2 C31H26I2N2O 696.013 0 5 0.57137268610742 C1CN2CC[C@@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@H]1C5=CC=CC=C5)C6=CC=CC=C6 0.20027056491936432 0.0 8.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 137090192 InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26-/m0/s1 PIORHMFYKNBUEE-UIOOFZCWSA-N PIORHMFYKNBUEE UIOOFZCWSA 2 C31H26I2N2O 696.013 0 5 0.57137268610742 C1CN2CC[C@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@@H]1C5=CC=CC=C5)C6=CC=CC=C6 0.20027056491936432 0.0 8.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 17324835 InChI=1S/C30H22Cl2N6O2S4/c31-17-1-11-23-25(13-17)37-29(35-23)41-15-27(39)33-19-3-7-21(8-4-19)43-44-22-9-5-20(6-10-22)34-28(40)16-42-30-36-24-12-2-18(32)14-26(24)38-30/h1-14H,15-16H2,(H,33,39)(H,34,40)(H,35,37)(H,36,38) YFERXIBTEQOZIL-UHFFFAOYSA-N YFERXIBTEQOZIL UHFFFAOYSA 2 C30H22Cl2N6O2S4 696.006 0 5 0.5687462654345001 C1=CC(=CC=C1NC(=O)CSC2=NC3=C(N2)C=C(C=C3)Cl)SSC4=CC=C(C=C4)NC(=O)CSC5=NC6=C(N5)C=C(C=C6)Cl 0.199349984071398 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 24838647 InChI=1S/C24H30I2N2O4S/c1-3-19(15-21(25)23(29)27-17-11-7-5-8-12-17)33(31,32)20(4-2)16-22(26)24(30)28-18-13-9-6-10-14-18/h5-14,19-22H,3-4,15-16H2,1-2H3,(H,27,29)(H,28,30) QZFHTGMAYWVEAP-UHFFFAOYSA-N QZFHTGMAYWVEAP UHFFFAOYSA 2 C24H30I2N2O4S 696.002 0 5 0.5581655733785124 CCC(CC(C(=O)NC1=CC=CC=C1)I)S(=O)(=O)C(CC)CC(C(=O)NC2=CC=CC=C2)I 0.19564136931466788 0.0 5.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 102217888 InChI=1S/C32H30Br2N2O2S2/c33-27-7-11-29(12-8-27)35-23-25-3-15-31(16-4-25)37-19-1-21-39-40-22-2-20-38-32-17-5-26(6-18-32)24-36-30-13-9-28(34)10-14-30/h3-18,23-24H,1-2,19-22H2 XHMRJCUBYRSGLW-UHFFFAOYSA-N XHMRJCUBYRSGLW UHFFFAOYSA 2 C32H30Br2N2O2S2 696.012 0 5 0.5235203407014968 C1=CC(=CC=C1C=NC2=CC=C(C=C2)Br)OCCCSSCCCOC3=CC=C(C=C3)C=NC4=CC=C(C=C4)Br 0.18349794613625525 0.0 8.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 90226552 InChI=1S/C24H15Cl3F12N2O2/c1-9(18(42)41-20(23(34,35)36)24(37,38)39)40-19(43)12-4-2-10(6-14(12)22(31,32)33)3-5-13(21(28,29)30)11-7-15(25)17(27)16(26)8-11/h2-9,13,20H,1H3,(H,40,43)(H,41,42)/b5-3+ DMDXTFKCZCRBKL-HWKANZROSA-N DMDXTFKCZCRBKL HWKANZROSA 2 C24H15Cl3F12N2O2 696.001 0 5 0.508912791303988 CC(C(=O)NC(C(F)(F)F)C(F)(F)F)NC(=O)C1=C(C=C(C=C1)/C=C/C(C2=CC(=C(C(=C2)Cl)Cl)Cl)C(F)(F)F)C(F)(F)F 0.17837788660058365 0.0 9.5 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 71619246 InChI=1S/C30H35Br3O4/c31-22-29(23-32,24-33)25-36-19-18-34-16-17-35-20-21-37-30(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15H,16-25H2 LRMAZKHPXKEFMO-UHFFFAOYSA-N LRMAZKHPXKEFMO UHFFFAOYSA 2 C30H35Br3O4 696.009 0 5 0.5021310772670896 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCOCCOCCOCC(CBr)(CBr)CBr 0.17600084315010991 0.0 6.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 5161200 InChI=1S/C19H9F17N4O3S/c20-12(21,10(41)39-8-2-4-9(5-3-8)44(42,43)40-11-37-6-1-7-38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-7H,(H,39,41)(H,37,38,40) AKZKRSROGZJBNT-UHFFFAOYSA-N AKZKRSROGZJBNT UHFFFAOYSA 2 C19H9F17N4O3S 696.012 0 5 0.48325817653502856 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 0.16938574483831145 0.0 6.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 102227448 InChI=1S/C30H32O3S8/c1-13-14(2)35-23(34-13)11-21(29-38-17(5)18(6)39-29)25-27(31-9)28(32-10)26(33-25)22(30-40-19(7)20(8)41-30)12-24-36-15(3)16(4)37-24/h11-12H,1-10H3 QYTMAVWIVHNANH-UHFFFAOYSA-N QYTMAVWIVHNANH UHFFFAOYSA 2 C30H32O3S8 696.012 0 5 0.4470237378820059 CC1=C(SC(=CC(=C2SC(=C(S2)C)C)C3=C(C(=C(O3)C(=C4SC(=C(S4)C)C)C=C5SC(=C(S5)C)C)OC)OC)S1)C 0.15668529262031267 0.0 10.2 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 20454308 InChI=1S/C25H34Cl4O6P2S2/c1-7-11-38-36(30,32-9-3)34-17-13-19(26)23(20(27)14-17)25(5,6)24-21(28)15-18(16-22(24)29)35-37(31,33-10-4)39-12-8-2/h13-16H,7-12H2,1-6H3 KTBLXIMSZLAZNI-UHFFFAOYSA-N KTBLXIMSZLAZNI UHFFFAOYSA 2 C25H34Cl4O6P2S2 696.003 0 5 0.43617716872022366 CCCSP(=O)(OCC)OC1=CC(=C(C(=C1)Cl)C(C)(C)C2=C(C=C(C=C2Cl)OP(=O)(OCC)SCCC)Cl)Cl 0.15288348587266093 0.0 9.4 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 3837289 InChI=1S/C28H20N6O6S5/c35-33(36)19-5-11-23-25(13-19)43-27(41)31(23)15-29-17-1-7-21(8-2-17)45(39,40)22-9-3-18(4-10-22)30-16-32-24-12-6-20(34(37)38)14-26(24)44-28(32)42/h1-14,29-30H,15-16H2 GKSLNPJOMPMPOU-UHFFFAOYSA-N GKSLNPJOMPMPOU UHFFFAOYSA 2 C28H20N6O6S5 696.005 0 5 0.4278601299921664 C1=CC(=CC=C1NCN2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=S)S(=O)(=O)C4=CC=C(C=C4)NCN5C6=C(C=C(C=C6)[N+](=O)[O-])SC5=S 0.14996829919149166 0.0 7.0 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 426828 InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3 LTNOIMLGRMWAQH-UHFFFAOYSA-N LTNOIMLGRMWAQH UHFFFAOYSA 2 C23H36Cl6O7P2 696.007 0 5 0.42135449819531245 CCC(COP(=O)(C(C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OCC(CC)Cl)OCC(CC)Cl)OCC(CC)Cl)Cl 0.14768802471076795 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99655130 InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19-,20-,23+,37?/m1/s1 LTNOIMLGRMWAQH-HUZAZSGKSA-N LTNOIMLGRMWAQH HUZAZSGKSA 2 C23H36Cl6O7P2 696.007 0 5 0.42135449819531245 CC[C@H](COP(=O)([C@@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@H](CC)Cl)Cl 0.14768802471076795 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99655131 InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23+/m1/s1 LTNOIMLGRMWAQH-ZFVCPDAYSA-N LTNOIMLGRMWAQH ZFVCPDAYSA 2 C23H36Cl6O7P2 696.007 0 5 0.42135449819531245 CC[C@H](COP(=O)([C@@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl 0.14768802471076795 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99655132 InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19-,20-,23-,37?/m1/s1 LTNOIMLGRMWAQH-FCKULIGBSA-N LTNOIMLGRMWAQH FCKULIGBSA 2 C23H36Cl6O7P2 696.007 0 5 0.42135449819531245 CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@H](CC)Cl)Cl 0.14768802471076795 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 99655133 InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23-/m1/s1 LTNOIMLGRMWAQH-MTSAVCEVSA-N LTNOIMLGRMWAQH MTSAVCEVSA 2 C23H36Cl6O7P2 696.007 0 5 0.42135449819531245 CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl 0.14768802471076795 0.0 7.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 59061695 InChI=1S/C32H26I2O2/c1-23-3-7-25(8-4-23)33-27-11-15-29(16-12-27)35-31-19-21-32(22-20-31)36-30-17-13-28(14-18-30)34-26-9-5-24(2)6-10-26/h3-22H,1-2H3/q-2 WUUPDBUPRWHYCZ-UHFFFAOYSA-N WUUPDBUPRWHYCZ UHFFFAOYSA 2 C32H26I2O2 696.002 0 5 0.35773694274355045 CC1=CC=C(C=C1)[I-]C2=CC=C(C=C2)OC3=CC=C(C=C3)OC4=CC=C(C=C4)[I-]C5=CC=C(C=C5)C 0.1253895773420079 0.0 10.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 122233141 InChI=1S/C27H16F12O2S3/c1-8-12(5-6-42-8)17-19(24(32,33)26(36,37)22(17,28)29)15-10(3)43-11(4)16(15)20-18(13-7-14(21(40)41)44-9(13)2)23(30,31)27(38,39)25(20,34)35/h5-7H,1-4H3,(H,40,41) OBZFAKOHWMYQCL-UHFFFAOYSA-N OBZFAKOHWMYQCL UHFFFAOYSA 2 C27H16F12O2S3 696.012 0 5 0.33480948061707977 CC1=C(C=CS1)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3C4=C(C(C(C4(F)F)(F)F)(F)F)C5=C(SC(=C5)C(=O)O)C)C)C 0.1173533237655246 0.0 8.1 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 102007804 InChI=1S/C32H28N2S8/c1-17-27(41-31(35)33(17)23-13-9-7-10-14-23)25(29-37-19(3)20(4)38-29)26(30-39-21(5)22(6)40-30)28-18(2)34(32(36)42-28)24-15-11-8-12-16-24/h7-16H,1-6H3 QDHMXJCMWNDWLP-UHFFFAOYSA-N QDHMXJCMWNDWLP UHFFFAOYSA 2 C32H28N2S8 696.002 0 5 0.32816316795221173 CC1=C(SC(=S)N1C2=CC=CC=C2)C(=C3SC(=C(S3)C)C)C(=C4SC(=C(S4)C)C)C5=C(N(C(=S)S5)C6=CC=CC=C6)C 0.1150237395477491 0.0 10.6 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 59399364 InChI=1S/C30H4F16N2/c31-11-7-8-12(32)16(36)20(40)24(44)28(8)47(27(7)23(43)19(39)15(11)35)5-2-1-3-6(4-5)48-29-9(13(33)17(37)21(41)25(29)45)10-14(34)18(38)22(42)26(46)30(10)48/h1-4H HZYFHPVOMOJBHQ-UHFFFAOYSA-N HZYFHPVOMOJBHQ UHFFFAOYSA 2 C30H4F16N2 696.012 0 5 0.3113315869246017 C1=CC(=CC(=C1)N2C3=C(C4=C2C(=C(C(=C4F)F)F)F)C(=C(C(=C3F)F)F)F)N5C6=C(C7=C5C(=C(C(=C7F)F)F)F)C(=C(C(=C6F)F)F)F 0.10912413964938823 0.0 9.7 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 122379375 InChI=1S/C32H34Br2S2Si2/c1-37(2,29-11-7-5-8-12-29)32(38(3,4)30-13-9-6-10-14-30)31(35-23-25-15-19-27(33)20-16-25)36-24-26-17-21-28(34)22-18-26/h5-22H,23-24H2,1-4H3 SLMVCJGPDQVUIP-UHFFFAOYSA-N SLMVCJGPDQVUIP UHFFFAOYSA 2 C32H34Br2S2Si2 696.001 0 5 0.2823983215157495 C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)Br)[Si](C)(C)C4=CC=CC=C4 0.09898280536918543 0.0 NA +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 122379377 InChI=1S/C32H34Br2S2Si2/c1-37(2,27-17-7-5-8-18-27)32(38(3,4)28-19-9-6-10-20-28)31(35-23-25-15-11-13-21-29(25)33)36-24-26-16-12-14-22-30(26)34/h5-22H,23-24H2,1-4H3 XUYYRWPUHZNJMJ-UHFFFAOYSA-N XUYYRWPUHZNJMJ UHFFFAOYSA 2 C32H34Br2S2Si2 696.001 0 5 0.2823983215157495 C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=CC=C2Br)SCC3=CC=CC=C3Br)[Si](C)(C)C4=CC=CC=C4 0.09898280536918543 0.0 NA +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 122379378 InChI=1S/C32H34Br2S2Si2/c1-37(2,29-17-7-5-8-18-29)32(38(3,4)30-19-9-6-10-20-30)31(35-23-25-13-11-15-27(33)21-25)36-24-26-14-12-16-28(34)22-26/h5-22H,23-24H2,1-4H3 FKZCOYMHSNAHJS-UHFFFAOYSA-N FKZCOYMHSNAHJS UHFFFAOYSA 2 C32H34Br2S2Si2 696.001 0 5 0.2823983215157495 C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC(=CC=C2)Br)SCC3=CC(=CC=C3)Br)[Si](C)(C)C4=CC=CC=C4 0.09898280536918543 0.0 NA +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 58037317 InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)22(30)20(26(34)24(17)32)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3 KPSSSUTXNWFLBI-UHFFFAOYSA-N KPSSSUTXNWFLBI UHFFFAOYSA 2 C28H30Cl6N4S2 696.004 0 5 0.27349497660624994 CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C(C(=C3Cl)Cl)C4=NN=C(S4)CCCCCCC)Cl)C(=C2Cl)Cl)Cl 0.09586211381697812 0.0 13.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 58037347 InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-17-18(22(30)25(33)23(19)31)20(24(32)26(34)21(17)29)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3 HWUBMUORQODZGL-UHFFFAOYSA-N HWUBMUORQODZGL UHFFFAOYSA 2 C28H30Cl6N4S2 696.004 0 5 0.27349497660624994 CCCCCCCC1=NN=C(S1)C2=C(C(=C(C3=C2C(=C(C(=C3C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl)Cl)Cl)Cl 0.09586211381697812 0.0 13.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 58037408 InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)24(32)26(34)20(22(17)30)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3 ULAPUHYFYPLECC-UHFFFAOYSA-N ULAPUHYFYPLECC UHFFFAOYSA 2 C28H30Cl6N4S2 696.004 0 5 0.27349497660624994 CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C2Cl)Cl)C(=C(C(=C3Cl)C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl 0.09586211381697812 0.0 13.9 +3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 1_metfrag_result NA NA 0.0 NA NA 134571739 InChI=1S/C40H26Br2S/c1-39(2)31-12-6-5-11-27(31)30-21-36-38(22-33(30)39)43-37-14-8-7-13-32(37)40(36)34-19-23(41)15-17-28(34)25-9-3-4-10-26(25)29-18-16-24(42)20-35(29)40/h3-22H,1-2H3 HSSJVXITXAEXPS-UHFFFAOYSA-N HSSJVXITXAEXPS UHFFFAOYSA 2 C40H26Br2S 696.012 0 5 0.26177830940310454 CC1(C2=CC=CC=C2C3=CC4=C(C=C31)SC5=CC=CC=C5C46C7=C(C=CC(=C7)Br)C8=CC=CC=C8C9=C6C=C(C=C9)Br)C 0.09175533094688311 0.0 12.3
--- a/test-data/metfrag_massbank.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/metfrag_massbank.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,4 +1,4 @@ -"name" "sample_name" "CompoundName" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" -"MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA" "9_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "3" "1.8174820466743082" "CCCCN=O" "1.0" -"MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA" "10_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "10" "2.146900138158164" "CCCCN=O" "1.0" -"MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA" "11_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "5" "1.8017306901583114" "CCCCN=O" "1.0" +name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 3 1.8174820466743082 CCCCN=O 1.0 +MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 10 2.146900138158164 CCCCN=O 1.0 +MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 5 1.8017306901583114 CCCCN=O 1.0
--- a/test-data/metfrag_msp.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/metfrag_msp.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,4 +1,4 @@ -"name" "sample_name" "CompoundName" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" -"MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA" "9_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "3" "1.8174820466743082" "CCCCN=O" "1.0" -"MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA" "10_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "10" "2.146900138158164" "CCCCN=O" "1.0" -"MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA" "11_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "5" "1.8017306901583114" "CCCCN=O" "1.0" +name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 3 1.8174820466743082 CCCCN=O 1.0 +MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 10 2.146900138158164 CCCCN=O 1.0 +MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA 22340199 InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3 VVGONFMJWMFEMZ-UHFFFAOYSA-N NA NA NA 2 C4H9NO 87.068 nitrosobutane 0 5 1.8017306901583114 CCCCN=O 1.0
--- a/test-data/winter_pos.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/winter_pos.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,236 +1,236 @@ -"name" "sample_name" "CompoundName" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "IUPACName" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score" "XlogP3" -"pos_27_winter_Marpol_27_2.E.3_01_17272:1" "1_metfrag_result" "" "NA" "NA" "0.0" "NA" "NA" "57097772" "InChI=1S/C11H18/c1-8-6-10-4-3-5-11(7-10)9(8)2/h8,10H,3-7H2,1-2H3" "NKVGHIFQMODLML-UHFFFAOYSA-N" "NKVGHIFQMODLML" "UHFFFAOYSA" "" "2" "C11H18" "150.141" "0" "1" "0.4759185449357439" "CC1CC2CCCC(=C1C)C2" "1.0" "3.1" -"pos_27_winter_Marpol_27_2.E.3_01_17272:1" "1_metfrag_result" "" "NA" "NA" "0.0" "NA" "NA" "123862158" "InChI=1S/C11H18/c1-9-6-10-4-3-5-11(2,7-9)8-10/h6,9H,3-5,7-8H2,1-2H3" 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123862158 InChI=1S/C11H18/c1-9-6-10-4-3-5-11(2,7-9)8-10/h6,9H,3-5,7-8H2,1-2H3 ANEPZKZKOCFFGZ-UHFFFAOYSA-N ANEPZKZKOCFFGZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4759185449357439 CC1CC2(CCCC(=C1)C2)C 1.0 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572814 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h5,8-9,11H,3-4,6-7H2,1-2H3 AWRAHASOTNYZKG-UHFFFAOYSA-N AWRAHASOTNYZKG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4691432759560821 CC1CC(C2=CCCCC12)C 0.9857638054836114 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91464287 InChI=1S/C11H18/c1-8-4-3-5-10-9(2)6-7-11(8)10/h5,8-9,11H,3-4,6-7H2,1-2H3 KQFVIHGCJIHYBE-UHFFFAOYSA-N KQFVIHGCJIHYBE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4691432759560821 CC1CCC=C2C1CCC2C 0.9857638054836114 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102060976 InChI=1S/C11H18/c1-8-3-6-11-9(2)4-5-10(11)7-8/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1 CCWOOSDBXPBLBP-IENPIDJESA-N CCWOOSDBXPBLBP IENPIDJESA 2 C11H18 150.141 0 1 0.4691432759560821 C[C@H]1CCC2=C(C1)CCC2C 0.9857638054836114 3.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18654667 InChI=1S/C11H18/c1-8-3-5-11-7-10(8)6-4-9(11)2/h3,9-11H,4-7H2,1-2H3/t9?,10-,11?/m0/s1 FKYOCEOZBKUYFQ-YVNMAJEFSA-N FKYOCEOZBKUYFQ YVNMAJEFSA 2 C11H18 150.141 0 1 0.46685772938251796 CC1CC[C@H]2CC1CC=C2C 0.9809614152471211 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18955635 InChI=1S/C11H18/c1-8-3-5-11-7-10(8)6-4-9(11)2/h3,9-11H,4-7H2,1-2H3 FKYOCEOZBKUYFQ-UHFFFAOYSA-N FKYOCEOZBKUYFQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.46685772938251796 CC1CCC2CC1CC=C2C 0.9809614152471211 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13418777 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3 GYGOFTXACXTBEK-UHFFFAOYSA-N GYGOFTXACXTBEK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C2CCCC2CC1)C 0.9656208070607278 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14415238 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3 UEZPGWBLHGAMDK-UHFFFAOYSA-N UEZPGWBLHGAMDK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(CC2CCCC2C1)C 0.9656208070607278 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14415239 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11+ UEZPGWBLHGAMDK-PHIMTYICSA-N UEZPGWBLHGAMDK PHIMTYICSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@@H]2CCC[C@@H]2C1)C 0.9656208070607278 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53631767 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3 FQTVIRWKCRLCDM-UHFFFAOYSA-N FQTVIRWKCRLCDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CCC2C=C(CC2C1)C 0.9656208070607278 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58890725 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m0/s1 GYGOFTXACXTBEK-QWRGUYRKSA-N GYGOFTXACXTBEK QWRGUYRKSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C([C@@H]2CCC[C@H]2CC1)C 0.9656208070607278 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58890737 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1 GYGOFTXACXTBEK-MNOVXSKESA-N GYGOFTXACXTBEK MNOVXSKESA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C([C@@H]2CCC[C@@H]2CC1)C 0.9656208070607278 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101484944 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m0/s1 UEZPGWBLHGAMDK-QWRGUYRKSA-N UEZPGWBLHGAMDK QWRGUYRKSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@@H]2CCC[C@H]2C1)C 0.9656208070607278 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101488019 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m1/s1 UEZPGWBLHGAMDK-GHMZBOCLSA-N UEZPGWBLHGAMDK GHMZBOCLSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@H]2CCC[C@@H]2C1)C 0.9656208070607278 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102000378 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3/t8?,10-,11-/m0/s1 FQTVIRWKCRLCDM-CSUXEGHOSA-N FQTVIRWKCRLCDM CSUXEGHOSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CC[C@H]2C=C(C[C@@H]2C1)C 0.9656208070607278 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102000379 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3/t8?,10-,11-/m1/s1 FQTVIRWKCRLCDM-GUJYYOPSSA-N FQTVIRWKCRLCDM GUJYYOPSSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CC[C@@H]2C=C(C[C@H]2C1)C 0.9656208070607278 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123467704 InChI=1S/C11H18/c1-9-6-8-11(2)7-4-3-5-10(9)11/h6,10H,3-5,7-8H2,1-2H3 OIYPBQLQNUCVMZ-UHFFFAOYSA-N OIYPBQLQNUCVMZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=CCC2(C1CCCC2)C 0.9656208070607278 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 584965 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3 GCLZXEJWFDSXJZ-UHFFFAOYSA-N GCLZXEJWFDSXJZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC12CCCCC1=CCCC2 0.9620360114011629 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12753766 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h10H,2-8H2,1H3 LHWQLWNWNYLHQE-UHFFFAOYSA-N LHWQLWNWNYLHQE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1=C2CCCCC2CCC1 0.9620360114011629 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13530967 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9H,2-8H2,1H3 FDNGWGRBRRUBHN-UHFFFAOYSA-N FDNGWGRBRRUBHN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2=C(C1)CCCC2 0.9620360114011629 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13530968 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9H,2-8H2,1H3 XZXCIRORFQUUAT-UHFFFAOYSA-N XZXCIRORFQUUAT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCCC2=C1CCCC2 0.9620360114011629 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14119870 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h8-10H,2-7H2,1H3 RWVLUKBXMQLXQF-UHFFFAOYSA-N RWVLUKBXMQLXQF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCCC2C1=CCCC2 0.9620360114011629 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91585868 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h4,9,11H,2-3,5-8H2,1H3 ZFPGHLMVHAPVAD-UHFFFAOYSA-N ZFPGHLMVHAPVAD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2=CCCCC2C1 0.9620360114011629 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100929671 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h8-10H,2-7H2,1H3/t9-,10?/m1/s1 RWVLUKBXMQLXQF-YHMJZVADSA-N RWVLUKBXMQLXQF YHMJZVADSA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@@H]1CCCC2C1=CCCC2 0.9620360114011629 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101265488 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3/t11-/m1/s1 GCLZXEJWFDSXJZ-LLVKDONJSA-N GCLZXEJWFDSXJZ LLVKDONJSA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@@]12CCCCC1=CCCC2 0.9620360114011629 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101738491 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3/t11-/m0/s1 GCLZXEJWFDSXJZ-NSHDSACASA-N GCLZXEJWFDSXJZ NSHDSACASA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@]12CCCCC1=CCCC2 0.9620360114011629 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123558079 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h8-10H,2-7H2,1H3 AXFVXTSNBHJJTN-UHFFFAOYSA-N AXFVXTSNBHJJTN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2CCCCC2=C1 0.9620360114011629 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18711408 InChI=1S/C11H18/c1-11(2)7-9-5-3-4-6-10(9)8-11/h3-8H2,1-2H3 IIEJHDMZLXWOET-UHFFFAOYSA-N IIEJHDMZLXWOET UHFFFAOYSA 2 C11H18 150.141 0 1 0.4575255592487867 CC1(CC2=C(C1)CCCC2)C 0.9613526602762652 3.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91616385 InChI=1S/C11H18/c1-11(2)7-6-9-4-3-5-10(11)8-9/h3-4,9-10H,5-8H2,1-2H3 NSTGXBPDKNRESQ-UHFFFAOYSA-N NSTGXBPDKNRESQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4558796516425082 CC1(CCC2CC1CC=C2)C 0.9578942793751791 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123219783 InChI=1S/C11H18/c1-7-8-3-4-10-9(8)5-6-11(7,10)2/h7-10H,3-6H2,1-2H3 NKHIFQONBHZWKE-UHFFFAOYSA-N NKHIFQONBHZWKE UHFFFAOYSA 2 C11H18 150.141 0 1 0.45491393152435805 CC1C2CCC3C2CCC13C 0.9558651083575198 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59620811 InChI=1S/C11H18/c1-8-6-10-5-4-9(8)7-11(10,2)3/h6,9-10H,4-5,7H2,1-3H3 QYFIJFZVMCAGRH-UHFFFAOYSA-N QYFIJFZVMCAGRH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4542353858765964 CC1=CC2CCC1CC2(C)C 0.9544393483089105 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23579339 InChI=1S/C11H18/c1-11(2)8-4-6-9-5-3-7-10(9)11/h3,5,9-10H,4,6-8H2,1-2H3 FMNZUVSYKGBCIA-UHFFFAOYSA-N FMNZUVSYKGBCIA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4523224252875961 CC1(CCCC2C1CC=C2)C 0.9504198357066888 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572815 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3,5,8-11H,4,6-7H2,1-2H3 YEZKPXMRMKNLNA-UHFFFAOYSA-N YEZKPXMRMKNLNA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4513075372782842 CC1CC(C2C1CCC=C2)C 0.9482873531209368 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 44558658 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h3-4,8-11H,5-7H2,1-2H3 ZVTXCZKBXJBXAC-UHFFFAOYSA-N ZVTXCZKBXJBXAC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4513075372782842 CC1CCC(C2C1CC=C2)C 0.9482873531209368 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23135729 InChI=1S/C11H18/c1-8-9-5-6-11(4,7-9)10(8,2)3/h5-7H2,1-4H3 FXJCQTVUCKMJAW-UHFFFAOYSA-N FXJCQTVUCKMJAW UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1=C2CCC(C2)(C1(C)C)C 0.9477040591146004 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57098504 InChI=1S/C11H18/c1-8-7-11(4)6-5-9(8)10(11,2)3/h5-7H2,1-4H3 VGMNVZAIXSHJKU-UHFFFAOYSA-N VGMNVZAIXSHJKU UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1=C2CCC(C1)(C2(C)C)C 0.9477040591146004 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57279457 InChI=1S/C11H18/c1-7(2)11-9-4-5-10(11)8(3)6-9/h7-8,10H,4-6H2,1-3H3 AOEGLRMBZHIBLH-UHFFFAOYSA-N AOEGLRMBZHIBLH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1CC2=C(C1CC2)C(C)C 0.9477040591146004 2.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123336713 InChI=1S/C11H18/c1-8-9(2)11(3)6-4-10(8)5-7-11/h10H,4-7H2,1-3H3 UQNZUETWJLZABU-UHFFFAOYSA-N UQNZUETWJLZABU UHFFFAOYSA 2 C11H18 150.141 0 1 0.45091683070863764 CC1=C(C2(CCC1CC2)C)C 0.9474664005150674 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 145441 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3 MWCYZAVQYCJVIJ-UHFFFAOYSA-N MWCYZAVQYCJVIJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)C1CC2CCC1C=C2 0.9456614384625072 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122549 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11-/m0/s1 MWCYZAVQYCJVIJ-AXFHLTTASA-N MWCYZAVQYCJVIJ AXFHLTTASA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@@H]1C[C@@H]2CC[C@H]1C=C2 0.9456614384625072 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122550 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11+/m0/s1 MWCYZAVQYCJVIJ-HBNTYKKESA-N MWCYZAVQYCJVIJ HBNTYKKESA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@H]1C[C@@H]2CC[C@H]1C=C2 0.9456614384625072 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131843722 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11+/m1/s1 MWCYZAVQYCJVIJ-VWYCJHECSA-N MWCYZAVQYCJVIJ VWYCJHECSA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@@H]1C[C@H]2CC[C@@H]1C=C2 0.9456614384625072 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12714806 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h8,10-11H,2-7H2,1H3 CEFOPBSQVKVXCZ-UHFFFAOYSA-N CEFOPBSQVKVXCZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC2CCCCC2CC1 0.9445446923929649 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71362160 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6,10-11H,2-5,7-8H2,1H3/t10-,11-/m1/s1 FJXYOHNLBQBSQQ-GHMZBOCLSA-N FJXYOHNLBQBSQQ GHMZBOCLSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC[C@H]2CCCC[C@@H]2C1 0.9445446923929649 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101484942 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6,10-11H,2-5,7-8H2,1H3/t10-,11+/m0/s1 FJXYOHNLBQBSQQ-WDEREUQCSA-N FJXYOHNLBQBSQQ WDEREUQCSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC[C@@H]2CCCC[C@@H]2C1 0.9445446923929649 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71353652 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h7-8,10-11H,3-6H2,1-2H3 JSLAHPSABJESQD-UHFFFAOYSA-N JSLAHPSABJESQD UHFFFAOYSA 2 C11H18 150.141 0 1 0.44915587882452057 CC1C=C(C2C1CCCC2)C 0.9437662885886561 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22335883 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h8-9H,3-7H2,1-2H3 DLQUHCNGOARSIB-UHFFFAOYSA-N DLQUHCNGOARSIB UHFFFAOYSA 2 C11H18 150.141 0 1 0.448926955918928 CC(C)CC1=C2CCC(C2)C1 0.9432852758018493 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123796197 InChI=1S/C11H18/c1-10(2)7-11-5-8(6-11)3-4-9(10)11/h8-9H,3-7H2,1-2H3 WRGJTMPTFIJJHP-UHFFFAOYSA-N WRGJTMPTFIJJHP UHFFFAOYSA 2 C11H18 150.141 0 1 0.44704455975908386 CC1(CC23C1CCC(C2)C3)C 0.9393299851751764 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14706526 InChI=1S/C11H18/c1-8-9-4-6-10(7-5-9)11(8,2)3/h9-10H,1,4-7H2,2-3H3 YLOCUZVUXLPMLZ-UHFFFAOYSA-N YLOCUZVUXLPMLZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.44641999840160723 CC1(C2CCC(C1=C)CC2)C 0.9380176569120259 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123481472 InChI=1S/C11H18/c1-3-10-8(2)4-5-9-6-7-11(9)10/h7-10H,3-6H2,1-2H3 ACRREBNSWSXBPE-UHFFFAOYSA-N ACRREBNSWSXBPE UHFFFAOYSA 2 C11H18 150.141 0 1 0.44385759395798785 CCC1C(CCC2C1=CC2)C 0.9326335329460953 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 54391498 InChI=1S/C11H18/c1-8-9(2)11(4)6-5-10(8,3)7-11/h5-7H2,1-4H3 VGYSUILKTYLBFE-UHFFFAOYSA-N VGYSUILKTYLBFE UHFFFAOYSA 2 C11H18 150.141 0 1 0.44359937782882936 CC1=C(C2(CCC1(C2)C)C)C 0.9320909692408011 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100966049 InChI=1S/C11H18/c1-11(2)8-5-7-3-4-9(7)10(11)6-8/h7-10H,3-6H2,1-2H3/t7-,8-,9?,10-/m1/s1 HHVZHGHRUYAVRF-XKSJUCENSA-N HHVZHGHRUYAVRF XKSJUCENSA 2 C11H18 150.141 0 1 0.44254310111358425 CC1([C@@H]2C[C@H]3CCC3[C@H]1C2)C 0.9298715207101966 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 143936 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3 RKPODBOKSGTKIR-UHFFFAOYSA-N RKPODBOKSGTKIR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC12CCCCC1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 565931 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3 NZFQZAHKPUYPEP-UHFFFAOYSA-N NZFQZAHKPUYPEP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC12CCCCC1CC=CC2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 11954612 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11+/m1/s1 NZFQZAHKPUYPEP-MNOVXSKESA-N NZFQZAHKPUYPEP MNOVXSKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@H]1CC=CC2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12496100 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11-/m0/s1 NZFQZAHKPUYPEP-QWRGUYRKSA-N NZFQZAHKPUYPEP QWRGUYRKSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@@H]1CC=CC2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12594000 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11-/m0/s1 RKPODBOKSGTKIR-QWRGUYRKSA-N RKPODBOKSGTKIR QWRGUYRKSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@@H]1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12594001 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11+/m1/s1 RKPODBOKSGTKIR-MNOVXSKESA-N RKPODBOKSGTKIR MNOVXSKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@H]1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20112240 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2,4,9-11H,3,5-8H2,1H3 HSIZGRVUSHXSDO-UHFFFAOYSA-N HSIZGRVUSHXSDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCC2C=CCCC2C1 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122477 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11+/m0/s1 RKPODBOKSGTKIR-WDEREUQCSA-N RKPODBOKSGTKIR WDEREUQCSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@@H]1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45091701 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,9-11H,4-8H2,1H3/t9-,10+,11-/m1/s1 ZJVJRONNYPEBTI-OUAUKWLOSA-N ZJVJRONNYPEBTI OUAUKWLOSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@H]1CCC[C@H]2[C@@H]1CC=CC2 0.9296456839550152 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45091721 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10+,11+/m1/s1 LMIPOBKYEKWVBB-VWYCJHECSA-N LMIPOBKYEKWVBB VWYCJHECSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@H]1CCC[C@H]2[C@H]1CCC=C2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 92008948 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3 LMIPOBKYEKWVBB-UHFFFAOYSA-N LMIPOBKYEKWVBB UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCCC2C1CCC=C2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101355889 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10?,11-/m1/s1 RKPODBOKSGTKIR-RRKGBCIJSA-N RKPODBOKSGTKIR RRKGBCIJSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCCC1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101637859 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11-/m1/s1 NZFQZAHKPUYPEP-GHMZBOCLSA-N NZFQZAHKPUYPEP GHMZBOCLSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@H]1CC=CC2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101738492 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11-/m1/s1 RKPODBOKSGTKIR-GHMZBOCLSA-N RKPODBOKSGTKIR GHMZBOCLSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@H]1C=CCC2 0.9296456839550152 4.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 130966595 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10+,11+/m0/s1 LMIPOBKYEKWVBB-HBNTYKKESA-N LMIPOBKYEKWVBB HBNTYKKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@H]1CCC[C@@H]2[C@@H]1CCC=C2 0.9296456839550152 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131885238 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,9-11H,4-8H2,1H3 ZJVJRONNYPEBTI-UHFFFAOYSA-N ZJVJRONNYPEBTI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCCC2C1CC=CC2 0.9296456839550152 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 556697 InChI=1S/C11H18/c1-7(2)11-8(3)9-4-5-10(11)6-9/h8-11H,1,4-6H2,2-3H3 IRPRKIQMQZXQAK-UHFFFAOYSA-N IRPRKIQMQZXQAK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421955956463891 CC1C2CCC(C2)C1C(=C)C 0.9291413422565664 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18798524 InChI=1S/C11H18/c1-9-3-2-4-10-5-7-11(9)8-6-10/h10H,2-8H2,1H3 BSIUNRNLGBDITE-UHFFFAOYSA-N BSIUNRNLGBDITE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421784747180243 CC1=C2CCC(CCC1)CC2 0.9291053677635633 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90869271 InChI=1S/C11H18/c1-9-8-10-4-2-3-5-11(9)7-6-10/h5,9-10H,2-4,6-8H2,1H3 XLDFKTWSSKJBFY-UHFFFAOYSA-N XLDFKTWSSKJBFY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421784747180243 CC1CC2CCCC=C1CC2 0.9291053677635633 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 122216813 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h6-11H,3-5H2,1-2H3 QHDXLNOQEJKOQI-UHFFFAOYSA-N QHDXLNOQEJKOQI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4420555564026087 CC1C=CC2CCCC2C1C 0.9288470918112526 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123325713 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h6-11H,3-5H2,1-2H3 VNDFLXYVAODUDX-UHFFFAOYSA-N VNDFLXYVAODUDX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4420555564026087 CC1C=CC(C2C1CCC2)C 0.9288470918112526 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53962441 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3 DWCCJLJPVSWYNL-UHFFFAOYSA-N DWCCJLJPVSWYNL UHFFFAOYSA 2 C11H18 150.141 0 1 0.44123147131879353 CC=C1CCC2CC1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71381253 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m0/s1 DWCCJLJPVSWYNL-UWVGGRQHSA-N DWCCJLJPVSWYNL UWVGGRQHSA 2 C11H18 150.141 0 1 0.44123147131879353 CC=C1CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101268333 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4-/t9-,10-/m0/s1 DWCCJLJPVSWYNL-BBYBGLFNSA-N DWCCJLJPVSWYNL BBYBGLFNSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C\1/CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101268334 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+/t9-,10-/m0/s1 DWCCJLJPVSWYNL-DQRKKKBRSA-N DWCCJLJPVSWYNL DQRKKKBRSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102132193 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+ DWCCJLJPVSWYNL-XBXARRHUSA-N DWCCJLJPVSWYNL XBXARRHUSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CCC2CC1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134888633 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+/t9-,10-/m1/s1 DWCCJLJPVSWYNL-PSVJHUJZSA-N DWCCJLJPVSWYNL PSVJHUJZSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CC[C@@H]2C[C@H]1C2(C)C 0.9271155243138641 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123244149 InChI=1S/C11H18/c1-8-3-4-10-5-6-11(8)9(2)7-10/h4,8-9,11H,3,5-7H2,1-2H3 VTVTVFLJEUYQKG-UHFFFAOYSA-N VTVTVFLJEUYQKG UHFFFAOYSA 2 C11H18 150.141 0 1 0.44062040841544964 CC1CC=C2CCC1C(C2)C 0.925831559001215 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123750976 InChI=1S/C11H18/c1-8-3-10-5-9(2)6-11(4-8)7-10/h3,8-9,11H,4-7H2,1-2H3 TYLDYRXUSGMCFR-UHFFFAOYSA-N TYLDYRXUSGMCFR UHFFFAOYSA 2 C11H18 150.141 0 1 0.440577329939098 CC1CC2CC(C=C(C1)C2)C 0.9257410425109248 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90841874 InChI=1S/C11H18/c1-10(2)8-4-3-5-11(6-8)7-9(10)11/h8-9H,3-7H2,1-2H3 LWFGICBJQBCSGK-UHFFFAOYSA-N LWFGICBJQBCSGK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4402957199442618 CC1(C2CCCC3(C2)C1C3)C 0.9251493236173604 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 133053479 InChI=1S/C11H18/c1-9(2)11-6-4-10(3,8-11)5-7-11/h4,6,9H,5,7-8H2,1-3H3/t10-,11-/m1/s1 AGVPYQITLXCKBQ-GHMZBOCLSA-N AGVPYQITLXCKBQ GHMZBOCLSA 2 C11H18 150.141 0 1 0.43977092239234805 CC(C)[C@]12CC[C@](C1)(C=C2)C 0.9240466190526861 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22960282 InChI=1S/C11H18/c1-11(2)9-4-7-3-8(6-9)10(11)5-7/h7-10H,3-6H2,1-2H3 OLMVIEDFKFCCQJ-UHFFFAOYSA-N OLMVIEDFKFCCQJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43908197118444 CC1(C2CC3CC(C2)C1C3)C 0.9225989948421165 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90968604 InChI=1S/C11H18/c1-3-5-10-9-6-4-7-11(10,2)8-9/h4,7,9-10H,3,5-6,8H2,1-2H3 LUCKXBXSIASXOK-UHFFFAOYSA-N LUCKXBXSIASXOK UHFFFAOYSA 2 C11H18 150.141 0 1 0.43881358459049996 CCCC1C2CC=CC1(C2)C 0.9220350609572198 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123425 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 ZASFWGOMAIPHLN-UHFFFAOYSA-N ZASFWGOMAIPHLN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC1(C(=C)C2)C)C 0.9215412055423197 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 1403439 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11+/m1/s1 ZASFWGOMAIPHLN-KOLCDFICSA-N ZASFWGOMAIPHLN KOLCDFICSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@@H](C1(C)C)CC2=C 0.9215412055423197 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 1403440 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11+/m0/s1 ZASFWGOMAIPHLN-GXSJLCMTSA-N ZASFWGOMAIPHLN GXSJLCMTSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@H](C1(C)C)CC2=C 0.9215412055423197 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 11435040 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11+/m0/s1 IWWRARFUNWPJJJ-GXSJLCMTSA-N IWWRARFUNWPJJJ GXSJLCMTSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12037804 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11+/m1/s1 IWWRARFUNWPJJJ-KOLCDFICSA-N IWWRARFUNWPJJJ KOLCDFICSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12589879 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11-/m1/s1 ZASFWGOMAIPHLN-MWLCHTKSSA-N ZASFWGOMAIPHLN MWLCHTKSSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@@H](C1(C)C)CC2=C 0.9215412055423197 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12589882 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11-/m0/s1 ZASFWGOMAIPHLN-ONGXEEELSA-N ZASFWGOMAIPHLN ONGXEEELSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@H](C1(C)C)CC2=C 0.9215412055423197 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12829237 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3 IWWRARFUNWPJJJ-UHFFFAOYSA-N IWWRARFUNWPJJJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC(C2)(C1=C)C)C 0.9215412055423197 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18406420 InChI=1S/C11H18/c1-8-9-5-6-11(4,7-9)10(8,2)3/h9H,1,5-7H2,2-4H3 GZODJAMNDSPVTL-UHFFFAOYSA-N GZODJAMNDSPVTL UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C(=C)C2CCC1(C2)C)C 0.9215412055423197 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20308133 InChI=1S/C11H18/c1-8-7-11(4)6-5-9(8)10(11,2)3/h9H,1,5-7H2,2-4H3 QOQQWLXXSDSXBT-UHFFFAOYSA-N QOQQWLXXSDSXBT UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC1(CC2=C)C)C 0.9215412055423197 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71355853 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9?,11-/m1/s1 IWWRARFUNWPJJJ-HCCKASOXSA-N IWWRARFUNWPJJJ HCCKASOXSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CCC(C1)C(C2=C)(C)C 0.9215412055423197 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124577454 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11-/m0/s1 IWWRARFUNWPJJJ-ONGXEEELSA-N IWWRARFUNWPJJJ ONGXEEELSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57289790 InChI=1S/C11H18/c1-9(2)7-11-5-3-10(8-11)4-6-11/h3,5,9-10H,4,6-8H2,1-2H3 OMOXBWBTSLOCDM-UHFFFAOYSA-N OMOXBWBTSLOCDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.4384480736063349 CC(C)CC12CCC(C1)C=C2 0.9212670493130961 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 155902 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3 ZLCRBFJQCPQSGZ-UHFFFAOYSA-N ZLCRBFJQCPQSGZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4379866988079989 CC1=CC2CCC1(C2(C)C)C 0.9202976086320267 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71442839 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3/t9-,11+/m1/s1 ZLCRBFJQCPQSGZ-KOLCDFICSA-N ZLCRBFJQCPQSGZ KOLCDFICSA 2 C11H18 150.141 0 1 0.4379866988079989 CC1=C[C@H]2CC[C@@]1(C2(C)C)C 0.9202976086320267 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13661808 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+ JZWOFBQYGICYBX-ONNFQVAWSA-N JZWOFBQYGICYBX ONNFQVAWSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\C2CCC(C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 97289314 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9+/m1/s1 JZWOFBQYGICYBX-CMQUBOLUSA-N JZWOFBQYGICYBX CMQUBOLUSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 97289315 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9+/m0/s1 JZWOFBQYGICYBX-FJWFXUPDSA-N JZWOFBQYGICYBX FJWFXUPDSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@H]2CC[C@H](C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 98125512 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9-/m0/s1 JZWOFBQYGICYBX-HWGDKWFUSA-N JZWOFBQYGICYBX HWGDKWFUSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 98125513 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9-/m1/s1 JZWOFBQYGICYBX-CICSDFTJSA-N JZWOFBQYGICYBX CICSDFTJSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@@H]2CC[C@H](C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 130919043 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/t8-,9+/m1/s1 JZWOFBQYGICYBX-BDAKNGLRSA-N JZWOFBQYGICYBX BDAKNGLRSA 2 C11H18 150.141 0 1 0.4376409406245055 CC=C1[C@@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131862424 InChI=1S/C11H18/c1-4-11(3)8(2)9-5-6-10(11)7-9/h9-10H,2,4-7H2,1,3H3 VYSXWGYGWKHADY-UHFFFAOYSA-N VYSXWGYGWKHADY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4371857771968868 CCC1(C2CCC(C2)C1=C)C 0.9186147122212129 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123361006 InChI=1S/C11H18/c1-8-9(2)11(3)7-5-4-6-10(8)11/h10H,4-7H2,1-3H3 SWMGROSAUAWBQH-UHFFFAOYSA-N SWMGROSAUAWBQH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4371331448756897 CC1=C(C2(C1CCCC2)C)C 0.9185041211930692 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123732554 InChI=1S/C11H18/c1-8-9(2)11(3)6-4-5-10(8)7-11/h10H,4-7H2,1-3H3 QCEOLKHPOQPGRD-UHFFFAOYSA-N QCEOLKHPOQPGRD UHFFFAOYSA 2 C11H18 150.141 0 1 0.43710076513047574 CC1=C(C2(CCCC1C2)C)C 0.9184360848755975 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123708798 InChI=1S/C11H18/c1-11(2)9-3-7-4-10(11)6-8(7)5-9/h7-10H,3-6H2,1-2H3 YWUNSJUFSKQXQA-UHFFFAOYSA-N YWUNSJUFSKQXQA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4370592524365973 CC1(C2CC3CC1CC3C2)C 0.9183488584072865 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101365488 InChI=1S/C11H18/c1-9-5-8-10(2)6-4-7-11(9,10)3/h5H,4,6-8H2,1-3H3/t10-,11+/m1/s1 RHKBLFGQUFOWRR-MNOVXSKESA-N RHKBLFGQUFOWRR MNOVXSKESA 2 C11H18 150.141 0 1 0.4370042647845659 CC1=CC[C@@]2([C@]1(CCC2)C)C 0.9182333183582244 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101365489 InChI=1S/C11H18/c1-9-5-8-10(2)6-4-7-11(9,10)3/h5H,4,6-8H2,1-3H3/t10-,11+/m0/s1 RHKBLFGQUFOWRR-WDEREUQCSA-N RHKBLFGQUFOWRR WDEREUQCSA 2 C11H18 150.141 0 1 0.4370042647845659 CC1=CC[C@]2([C@@]1(CCC2)C)C 0.9182333183582244 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90792073 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h9-11H,1,3-7H2,2H3 HKQFSCLQWUWWSE-UHFFFAOYSA-N HKQFSCLQWUWWSE UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CC(=C)C2C1CCCC2 0.9181373743760645 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91398932 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h9-11H,1,3-7H2,2H3 AUZJHJQFSFYCSI-UHFFFAOYSA-N AUZJHJQFSFYCSI UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCC(=C)C2C1CCC2 0.9181373743760645 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123521145 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h8,10-11H,2-7H2,1H3 CCHNHLUVPKKFCK-UHFFFAOYSA-N CCHNHLUVPKKFCK UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCC2CC(=C)CC2C1 0.9181373743760645 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123943483 InChI=1S/C11H18/c1-8-4-3-5-10-7-6-9(2)11(8)10/h8,10-11H,2-7H2,1H3 BEVGDJPWZXWCMW-UHFFFAOYSA-N BEVGDJPWZXWCMW UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCCC2C1C(=C)CC2 0.9181373743760645 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123961807 InChI=1S/C11H18/c1-8-4-3-5-10-9(2)6-7-11(8)10/h8,10-11H,2-7H2,1H3 FIQGSAIKVFMCPS-UHFFFAOYSA-N FIQGSAIKVFMCPS UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCCC2C1CCC2=C 0.9181373743760645 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57224990 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,8-10H,1,5-7H2,2-3H3 TUJGXPVUKOXIDV-UHFFFAOYSA-N TUJGXPVUKOXIDV UHFFFAOYSA 2 C11H18 150.141 0 1 0.43682738779047703 CC1(C2CCC(C1C2)C=C)C 0.917861664435571 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 54084264 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h7-10H,3-6H2,1-2H3 MPHKOHVUQVAECC-UHFFFAOYSA-N MPHKOHVUQVAECC UHFFFAOYSA 2 C11H18 150.141 0 1 0.43682213023672584 CC(C)CC1=CC2CCC1C2 0.9178506172641441 3.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124023766 InChI=1S/C11H18/c1-7-9-4-8-5-10(9,2)6-11(7,8)3/h7-9H,4-6H2,1-3H3 FSZVUAGWDNCUEX-UHFFFAOYSA-N FSZVUAGWDNCUEX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4365040170756606 CC1C2CC3C1(CC2(C3)C)C 0.9171821979212749 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90908165 InChI=1S/C11H18/c1-11(2)5-8-3-7-4-9(6-11)10(7)8/h7-10H,3-6H2,1-2H3 GFGYVRSORRUKCL-UHFFFAOYSA-N GFGYVRSORRUKCL UHFFFAOYSA 2 C11H18 150.141 0 1 0.43649739222574496 CC1(CC2CC3C2C(C3)C1)C 0.917168277787281 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 565422 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h5,9-11H,3-4,6-7H2,1-2H3 DTGWDBPLBYGFAN-UHFFFAOYSA-N DTGWDBPLBYGFAN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43642132886648394 CC(=CC1CC2CCC1C2)C 0.9170084534642526 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10012084 InChI=1S/C11H18/c1-8(2)11-7-9-5-3-4-6-10(9)11/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1 NFIGFSNOJKLHEF-NXEZZACHSA-N NFIGFSNOJKLHEF NXEZZACHSA 2 C11H18 150.141 0 1 0.4362916943785816 CC(=C1C[C@@H]2[C@H]1CCCC2)C 0.9167360654909706 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 50936976 InChI=1S/C11H18/c1-8(2)11-7-9-5-3-4-6-10(9)11/h9-10H,3-7H2,1-2H3/t9-,10-/m0/s1 NFIGFSNOJKLHEF-UWVGGRQHSA-N NFIGFSNOJKLHEF UWVGGRQHSA 2 C11H18 150.141 0 1 0.4362916943785816 CC(=C1C[C@H]2[C@@H]1CCCC2)C 0.9167360654909706 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45095794 InChI=1S/C11H18/c1-7(2)11-6-9-4-5-10(11)8(9)3/h7,9-11H,3-6H2,1-2H3 CJFMFKLLXSBSJG-UHFFFAOYSA-N CJFMFKLLXSBSJG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4362657805949792 CC(C)C1CC2CCC1C2=C 0.9166816154514037 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123447247 InChI=1S/C11H18/c1-6-4-5-7-9-8(6)10(7)11(9,2)3/h6-10H,4-5H2,1-3H3 LXPPDJMHXOJCRF-UHFFFAOYSA-N LXPPDJMHXOJCRF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4352480205518507 CC1CCC2C3C1C2C3(C)C 0.9145430981484776 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14176551 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6-7,9-11H,2-5,8H2,1H3 ILRPQCHQWVUAPS-UHFFFAOYSA-N ILRPQCHQWVUAPS UHFFFAOYSA 2 C11H18 150.141 0 1 0.4348844328233121 CC1CC2CCCCC2C=C1 0.9137791276488878 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18461935 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h3,8,10-11H,4-7H2,1-2H3 HTMUIKHHQGLHSZ-UHFFFAOYSA-N HTMUIKHHQGLHSZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4347969753560974 CC(C)CC1CC2=CCC1C2 0.9135953620273433 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21677235 InChI=1S/C11H18/c1-9(2)10(3)5-7-8(6-10)11(7,9)4/h7-8H,5-6H2,1-4H3 AYCKRLFTNRNUOR-UHFFFAOYSA-N AYCKRLFTNRNUOR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4347121533142022 CC1(C2(CC3C1(C3C2)C)C)C 0.9134171339612219 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 15252084 InChI=1S/C11H18/c1-10-5-4-8-11(9-10)6-2-3-7-11/h9H,2-8H2,1H3 IXJXMFZNZVHWIE-UHFFFAOYSA-N IXJXMFZNZVHWIE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4345613063550073 CC1=CC2(CCCC2)CCC1 0.9131001743453379 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59047318 InChI=1S/C11H18/c1-10-5-8-11(9-10)6-3-2-4-7-11/h5H,2-4,6-9H2,1H3 IWMMQBRZNKMMHD-UHFFFAOYSA-N IWMMQBRZNKMMHD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4345613063550073 CC1=CCC2(C1)CCCCC2 0.9131001743453379 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21255493 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h4-5,9-11H,2-3,6-8H2,1H3 PYADZADJZZHWHG-UHFFFAOYSA-N PYADZADJZZHWHG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4343306347653048 CC1C=CCC2C1CCCC2 0.9126154872236506 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 5370995 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+ QZBVQKKDXGGRFX-XNWCZRBMSA-N QZBVQKKDXGGRFX XNWCZRBMSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CCC2C1CCCC2 0.9124723046094985 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 6434522 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2-/t10-,11-/m0/s1 QZBVQKKDXGGRFX-NBHJFIGHSA-N QZBVQKKDXGGRFX NBHJFIGHSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C\1/CC[C@H]2[C@H]1CCCC2 0.9124723046094985 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21160458 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+/t10-,11-/m0/s1 QZBVQKKDXGGRFX-JZCKEKTNSA-N QZBVQKKDXGGRFX JZCKEKTNSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CC[C@H]2[C@H]1CCCC2 0.9124723046094985 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101637860 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+/t10-,11-/m1/s1 QZBVQKKDXGGRFX-DZNGSNMXSA-N QZBVQKKDXGGRFX DZNGSNMXSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CC[C@@H]2[C@@H]1CCCC2 0.9124723046094985 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21707905 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h9-11H,1,3-7H2,2H3 BTHXUMZAGPOLRF-UHFFFAOYSA-N BTHXUMZAGPOLRF UHFFFAOYSA 2 C11H18 150.141 0 1 0.43423320216003874 CC(=C)C1CC2CCC1CC2 0.9124107618430096 4.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572816 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-4,8-11H,5-7H2,1-2H3 OJFPGRFNBYZGMT-UHFFFAOYSA-N OJFPGRFNBYZGMT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4342260694751294 CC1CC(C2C1CC=CC2)C 0.9123957746461768 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101941248 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h3-4,8-11H,5-7H2,1-2H3/t8-,9?,10-,11+/m1/s1 PGAVSEQUFJXJMH-UBJLHIIHSA-N PGAVSEQUFJXJMH UBJLHIIHSA 2 C11H18 150.141 0 1 0.4342260694751294 C[C@@H]1C[C@H]2C=CC[C@H]2CC1C 0.9123957746461768 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123608899 InChI=1S/C11H18/c1-8-5-10-3-4-11(6-8)9(2)7-10/h7-8,10-11H,3-6H2,1-2H3 DWAAZIAGTBPEBH-UHFFFAOYSA-N DWAAZIAGTBPEBH UHFFFAOYSA 2 C11H18 150.141 0 1 0.43419690055665255 CC1CC2CCC(C1)C(=C2)C 0.9123344849175306 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 19960733 InChI=1S/C11H18/c1-3-10-8-5-6-9(7-8)11(10)4-2/h8,10H,3-7H2,1-2H3 OWSFAONPQIMRHF-UHFFFAOYSA-N OWSFAONPQIMRHF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4338104465451676 CCC1C2CCC(=C1CC)C2 0.9115224677864537 3.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121217372 InChI=1S/C11H18/c1-9(2)10(3)5-7-11(9,4)8-6-10/h5,7H,6,8H2,1-4H3 WBZSPQKUENRRBM-UHFFFAOYSA-N WBZSPQKUENRRBM UHFFFAOYSA 2 C11H18 150.141 0 1 0.43375808170226743 CC1(C2(CCC1(C=C2)C)C)C 0.9114124387836814 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134881267 InChI=1S/C11H18/c1-9(2)10(3)5-7-11(9,4)8-6-10/h5,7H,6,8H2,1-4H3/t10-,11+ WBZSPQKUENRRBM-PHIMTYICSA-N WBZSPQKUENRRBM PHIMTYICSA 2 C11H18 150.141 0 1 0.43375808170226743 C[C@]12CC[C@](C1(C)C)(C=C2)C 0.9114124387836814 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123308757 InChI=1S/C11H18/c1-10(2)4-8-3-9-6-11(9,5-8)7-10/h8-9H,3-7H2,1-2H3 AXZGWJTXFZJVSO-UHFFFAOYSA-N AXZGWJTXFZJVSO UHFFFAOYSA 2 C11H18 150.141 0 1 0.433495793910921 CC1(CC2CC3CC3(C2)C1)C 0.910861319702197 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22670047 InChI=1S/C11H18/c1-10(2,3)11-6-4-9(8-11)5-7-11/h4,6,9H,5,7-8H2,1-3H3 HLWRYLIHOIJMSF-UHFFFAOYSA-N HLWRYLIHOIJMSF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4334026712193074 CC(C)(C)C12CCC(C1)C=C2 0.9106656503117003 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57599482 InChI=1S/C11H18/c1-4-8-7-9-5-6-10(8)11(9,2)3/h7,9-10H,4-6H2,1-3H3 WHGLELFIXXDRTA-UHFFFAOYSA-N WHGLELFIXXDRTA UHFFFAOYSA 2 C11H18 150.141 0 1 0.43339693383549877 CCC1=CC2CCC1C2(C)C 0.9106535949214036 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12712158 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3 VZNJQQBCMQRIIO-UHFFFAOYSA-N VZNJQQBCMQRIIO UHFFFAOYSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1(C2CCC3(C1C2)CC3)C 0.9105201672641011 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12712159 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1 VZNJQQBCMQRIIO-IUCAKERBSA-N VZNJQQBCMQRIIO IUCAKERBSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1([C@H]2CCC3([C@H]1C2)CC3)C 0.9105201672641011 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100966048 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1 VZNJQQBCMQRIIO-BDAKNGLRSA-N VZNJQQBCMQRIIO BDAKNGLRSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1([C@@H]2CCC3([C@H]1C2)CC3)C 0.9105201672641011 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129647220 InChI=1S/C11H18/c1-4-11(3)9-5-7-10(11,2)8-6-9/h5,7,9H,4,6,8H2,1-3H3 RFDMHKAKQOSRHD-UHFFFAOYSA-N RFDMHKAKQOSRHD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4330141053973339 CCC1(C2CCC1(C=C2)C)C 0.9098491958446319 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10511014 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h3-4,8,10H,5-7,9H2,1-2H3/b4-3+,11-8+ PPLHSALLFYWIGU-GJIPYRLRSA-N PPLHSALLFYWIGU GJIPYRLRSA 2 C11H18 150.141 0 1 0.4329889943377801 C/C=C/C=C/1\CCCCC1C 0.9097964324887572 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101069780 InChI=1S/C11H18/c1-3-4-7-11-8-5-6-10(2)9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3+,11-7+ GEBLNNAELORMGR-KDYKCUIDSA-N GEBLNNAELORMGR KDYKCUIDSA 2 C11H18 150.141 0 1 0.4329889943377801 C/C=C/C=C/1\CCCC(C1)C 0.9097964324887572 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21305157 InChI=1S/C11H18/c1-2-11-9-5-3-6-10(11)8-4-7-9/h2,9-10H,3-8H2,1H3 IYJSUDZFROPSDU-UHFFFAOYSA-N IYJSUDZFROPSDU UHFFFAOYSA 2 C11H18 150.141 0 1 0.43288075402986326 CC=C1C2CCCC1CCC2 0.9095689979643651 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123675956 InChI=1S/C11H18/c1-2-9-6-10-4-3-5-11(7-9)8-10/h2,10-11H,3-8H2,1H3 VRSPKBDAYQOSEZ-UHFFFAOYSA-N VRSPKBDAYQOSEZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327501060647929 CC=C1CC2CCCC(C2)C1 0.909294480472957 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22717674 InChI=1S/C11H18/c1-8-5-6-9-7-11(8,4)10(9,2)3/h5,9H,6-7H2,1-4H3 GGLUQQXZJFTPNK-UHFFFAOYSA-N GGLUQQXZJFTPNK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=CCC2CC1(C2(C)C)C 0.9092535770595174 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59574159 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3 XTWQWXADGVBZDQ-UHFFFAOYSA-N XTWQWXADGVBZDQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=C(C2CC(C1)C2(C)C)C 0.9092535770595174 2.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 135009382 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1 XTWQWXADGVBZDQ-NXEZZACHSA-N XTWQWXADGVBZDQ NXEZZACHSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=C([C@H]2C[C@@H](C1)C2(C)C)C 0.9092535770595174 2.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53842904 InChI=1S/C11H18/c1-11-6-8-2-3-10(11)5-9(4-8)7-11/h8-10H,2-7H2,1H3 GKJOUKRCKRKTKQ-UHFFFAOYSA-N GKJOUKRCKRKTKQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC12CC3CCC1CC(C3)C2 0.9085135388025605 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 85830762 InChI=1S/C11H18/c1-11-3-2-9-4-8(6-11)5-10(9)7-11/h8-10H,2-7H2,1H3 WXFKOYDAUPCKQG-UHFFFAOYSA-N WXFKOYDAUPCKQG UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC12CCC3CC(C1)CC3C2 0.9085135388025605 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123366803 InChI=1S/C11H18/c1-7-4-8-2-3-9-5-10(8)6-11(7)9/h7-11H,2-6H2,1H3 LBAJXLFIBPBBRB-UHFFFAOYSA-N LBAJXLFIBPBBRB UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC1CC2CCC3C1CC2C3 0.9085135388025605 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123203840 InChI=1S/C11H18/c1-7(2)6-11-8(3)9-4-5-10(9)11/h7,9-10H,4-6H2,1-3H3 MEVDPNNBFUENKI-UHFFFAOYSA-N MEVDPNNBFUENKI UHFFFAOYSA 2 C11H18 150.141 0 1 0.43222974799075176 CC1=C(C2C1CC2)CC(C)C 0.9082011041387538 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129660029 InChI=1S/C11H18/c1-9(2)8-11-6-4-10(3)5-7-11/h6,8,10H,4-5,7H2,1-3H3 KGWBRMDWOQJVGX-UHFFFAOYSA-N KGWBRMDWOQJVGX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4320456468438076 CC1CCC(=CC1)C=C(C)C 0.9078142708268285 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 572691 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-10H,1,5-7H2,2-3H3 DTEBVEANSBDEJR-UHFFFAOYSA-N DTEBVEANSBDEJR UHFFFAOYSA 2 C11H18 150.141 0 1 0.43198439307488656 CC1(C2CCC(C2)C1C=C)C 0.9076855644135718 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45098282 InChI=1S/C11H18/c1-4-8-7-9-5-6-10(8)11(9,2)3/h4,8-10H,1,5-7H2,2-3H3 UYTWZEIWFZCHFD-UHFFFAOYSA-N UYTWZEIWFZCHFD UHFFFAOYSA 2 C11H18 150.141 0 1 0.43198439307488656 CC1(C2CCC1C(C2)C=C)C 0.9076855644135718 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123871147 InChI=1S/C11H18/c1-8(2)11-6-9-4-3-5-10(9)7-11/h8,11H,3-7H2,1-2H3 OTLPRBJRSZWPGR-UHFFFAOYSA-N OTLPRBJRSZWPGR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4319229996239876 CC(C)C1CC2=C(C1)CCC2 0.9075565645005568 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21581750 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3 MXXWZRRXIDXSJD-UHFFFAOYSA-N MXXWZRRXIDXSJD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4318997865648451 CC1=CCC2CCC1C2(C)C 0.9075077892229604 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124033661 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1 MXXWZRRXIDXSJD-NXEZZACHSA-N MXXWZRRXIDXSJD NXEZZACHSA 2 C11H18 150.141 0 1 0.4318997865648451 CC1=CC[C@@H]2CC[C@H]1C2(C)C 0.9075077892229604 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121216239 InChI=1S/C11H18/c1-11(2,3)10-7-8-4-5-9(10)6-8/h7-9H,4-6H2,1-3H3 MJINADKCFZQRFU-UHFFFAOYSA-N MJINADKCFZQRFU UHFFFAOYSA 2 C11H18 150.141 0 1 0.43187353883665225 CC(C)(C)C1=CC2CCC1C2 0.9074526374990527 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 85920017 InChI=1S/C11H18/c1-11-5-8-3-2-4-9(6-11)10(8)7-11/h8-10H,2-7H2,1H3 NTYJGWNWWAPZKK-UHFFFAOYSA-N NTYJGWNWWAPZKK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4317781645697979 CC12CC3CCCC(C1)C3C2 0.9072522370988808 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123710495 InChI=1S/C11H18/c1-6-4-7-8-5-11(2,3)10(8)9(6)7/h6-10H,4-5H2,1-3H3 VTYUDXCECQQDNY-UHFFFAOYSA-N VTYUDXCECQQDNY UHFFFAOYSA 2 C11H18 150.141 0 1 0.43157858399201 CC1CC2C1C3C2CC3(C)C 0.9068328784083829 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13779964 InChI=1S/C11H18/c1-11-5-4-8-6-10(11)3-2-9(8)7-11/h8-10H,2-7H2,1H3 XKDSLSZMLGILEP-UHFFFAOYSA-N XKDSLSZMLGILEP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4315719647597606 CC12CCC3CC1CCC3C2 0.9068189700782289 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59448611 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h1,9-11H,2-8H2 NDRSASXXJAUUHC-UHFFFAOYSA-N NDRSASXXJAUUHC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4315719647597606 [CH]C1CCC2CCCCC2C1 0.9068189700782289 4.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129715721 InChI=1S/C11H18/c1-10(2)5-6-11(3,4)9-7-8(9)10/h5-7H2,1-4H3 XJQCLTCNJOCARF-UHFFFAOYSA-N XJQCLTCNJOCARF UHFFFAOYSA 2 C11H18 150.141 0 1 0.431382531971022 CC1(CCC(C2=C1C2)(C)C)C 0.9064209339210874 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91433313 InChI=1S/C11H18/c1-10(2)8-9-11-6-4-3-5-7-11/h4,6-7,10H,3,5,8-9H2,1-2H3 GQQRKKIJRAYPDN-UHFFFAOYSA-N GQQRKKIJRAYPDN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43129976992794455 CC(C)CCC1=CCCC=C1 0.9062470343242801 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123356494 InChI=1S/C11H18/c1-7(2)11-5-8-4-10(3,6-11)9(8)11/h7-9H,4-6H2,1-3H3 PSEGLZAJBFCIPQ-UHFFFAOYSA-N PSEGLZAJBFCIPQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4312779378012237 CC(C)C12CC3C1C(C3)(C2)C 0.9062011606617528 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21352048 InChI=1S/C11H18/c1-11(2,3)10-6-4-7-8(5-6)9(7)10/h6-10H,4-5H2,1-3H3 CWBQOWDOHVOHJR-UHFFFAOYSA-N CWBQOWDOHVOHJR UHFFFAOYSA 2 C11H18 150.141 0 1 0.431166920081965 CC(C)(C)C1C2CC3C1C3C2 0.9059678902409213 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123642272 InChI=1S/C11H18/c1-4-7-11(3)8(2)9-5-6-10(9)11/h10H,4-7H2,1-3H3 QYLHJDZJRZMHCP-UHFFFAOYSA-N QYLHJDZJRZMHCP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4311517981676758 CCCC1(C2CCC2=C1C)C 0.905936116076098 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123993820 InChI=1S/C11H18/c1-7-5-6-9-8(2)10(7)11(9,3)4/h8-10H,1,5-6H2,2-4H3 MTNCBGHEDOSDPC-UHFFFAOYSA-N MTNCBGHEDOSDPC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4310623800596034 CC1C2CCC(=C)C1C2(C)C 0.9057482307561754 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123407134 InChI=1S/C11H18/c1-3-4-7-9-5-8-6(2)10(8)11(7)9/h6-11H,3-5H2,1-2H3 VTXCLKFXMXFCTF-UHFFFAOYSA-N VTXCLKFXMXFCTF UHFFFAOYSA 2 C11H18 150.141 0 1 0.43098292182920955 CCCC1C2C1C3C(C3C2)C 0.9055812731302552 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101408852 InChI=1S/C11H18/c1-9-6-4-5-7-11(9)8-10(11,2)3/h1,4-8H2,2-3H3/t11-/m0/s1 CFTDZEKAKZQHRS-NSHDSACASA-N CFTDZEKAKZQHRS NSHDSACASA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(C[C@]12CCCCC2=C)C 0.9054762390551002 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123293638 InChI=1S/C11H18/c1-9-4-6-11(7-5-9)8-10(11,2)3/h1,4-8H2,2-3H3 JYLQIDCCPRDPNE-UHFFFAOYSA-N JYLQIDCCPRDPNE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(CC12CCC(=C)CC2)C 0.9054762390551002 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134935166 InChI=1S/C11H18/c1-9-6-4-5-7-11(9)8-10(11,2)3/h1,4-8H2,2-3H3 CFTDZEKAKZQHRS-UHFFFAOYSA-N CFTDZEKAKZQHRS UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(CC12CCCCC2=C)C 0.9054762390551002 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59977682 InChI=1S/C11H18/c1-3-7-6(2)10-8-4-5-9(8)11(7)10/h6-11H,3-5H2,1-2H3 GHNXNPHGZQVKND-UHFFFAOYSA-N GHNXNPHGZQVKND UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309260282433546 CCC1C(C2C1C3C2CC3)C 0.9054617283332298 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14191815 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7?,9-,10-/m0/s1 DHOPOWMHAWJFCC-IVNRZZHDSA-N DHOPOWMHAWJFCC IVNRZZHDSA 2 C11H18 150.141 0 1 0.4309180998839822 CC1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58892120 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9+,10+/m1/s1 DHOPOWMHAWJFCC-JEZHCXPESA-N DHOPOWMHAWJFCC JEZHCXPESA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90692804 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7?,9-,10-/m1/s1 DHOPOWMHAWJFCC-RWBYNWAKSA-N DHOPOWMHAWJFCC RWBYNWAKSA 2 C11H18 150.141 0 1 0.4309180998839822 CC1C[C@@H]2C[C@H](C1=C)C2(C)C 0.9054450692652932 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91575711 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9-,10-/m1/s1 DHOPOWMHAWJFCC-SZEHBUNVSA-N DHOPOWMHAWJFCC SZEHBUNVSA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C 0.9054450692652932 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101072623 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9-,10-/m0/s1 DHOPOWMHAWJFCC-HGNGGELXSA-N DHOPOWMHAWJFCC HGNGGELXSA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 550088 InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 YRBXRKRLOGXJAN-UHFFFAOYSA-N YRBXRKRLOGXJAN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4307405585015915 CC1(CCCC(=C)C1C=C)C 0.905072019330005 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123378491 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h9-10H,1,4-7H2,2-3H3 IZMLWSUALMBADQ-UHFFFAOYSA-N IZMLWSUALMBADQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1(C2CCC1C(=C)CC2)C 0.9047576766651421 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123808569 InChI=1S/C11H18/c1-8-9-5-4-6-10(7-9)11(8,2)3/h9-10H,1,4-7H2,2-3H3 SMQNACHUZWRGIX-UHFFFAOYSA-N SMQNACHUZWRGIX UHFFFAOYSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1(C2CCCC(C2)C1=C)C 0.9047576766651421 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 135046245 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h9-10H,1,4-7H2,2-3H3/t9-,10-/m1/s1 IZMLWSUALMBADQ-NXEZZACHSA-N IZMLWSUALMBADQ NXEZZACHSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1([C@H]2CC[C@@H]1C(=C)CC2)C 0.9047576766651421 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57564923 InChI=1S/C11H18/c1-11(2)6-7-5-10(11)9-4-3-8(7)9/h7-10H,3-6H2,1-2H3 FTZTUVXMIBZSNK-UHFFFAOYSA-N FTZTUVXMIBZSNK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4304733373833127 CC1(CC2CC1C3C2CC3)C 0.9045105343424535 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123226300 InChI=1S/C11H18/c1-6-8-4-3-5-9-7(2)10(6)11(8)9/h6-11H,3-5H2,1-2H3 NWKJATZRYMAKCH-UHFFFAOYSA-N NWKJATZRYMAKCH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4304674361149101 CC1C2CCCC3C2C1C3C 0.9044981345978641 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123509812 InChI=1S/C11H18/c1-9(2)10-3-5-11(6-4-10)7-8-11/h3,9H,4-8H2,1-2H3 DMMXCAQTGXULNI-UHFFFAOYSA-N DMMXCAQTGXULNI UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(C)C1=CCC2(CC1)CC2 0.90436281568901 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123696233 InChI=1S/C11H18/c1-9(2)10-3-5-11(6-4-10)7-8-11/h3-8H2,1-2H3 HWLLKRRBLKDJHA-UHFFFAOYSA-N HWLLKRRBLKDJHA UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(=C1CCC2(CC1)CC2)C 0.90436281568901 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123875202 InChI=1S/C11H18/c1-9(2)10-4-3-5-11(8-10)6-7-11/h8-9H,3-7H2,1-2H3 FVDYJGBLJUWPOB-UHFFFAOYSA-N FVDYJGBLJUWPOB UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(C)C1=CC2(CCC1)CC2 0.90436281568901 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91009475 InChI=1S/C11H18/c1-7-3-9-6-11(5-7)8(2)4-10(9)11/h7-10H,3-6H2,1-2H3 HEZWWNWRCKEZDO-UHFFFAOYSA-N HEZWWNWRCKEZDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.43039355032147064 CC1CC2CC3(C1)C2CC3C 0.9043428857759266 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123781808 InChI=1S/C11H18/c1-7-3-10-9-4-8(5-9)6-11(7,10)2/h7-10H,3-6H2,1-2H3 WZGNCBVQYFLGLO-UHFFFAOYSA-N WZGNCBVQYFLGLO UHFFFAOYSA 2 C11H18 150.141 0 1 0.43039355032147064 CC1CC2C1(CC3CC2C3)C 0.9043428857759266 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 56990468 InChI=1S/C11H18/c1-7-5-9-6-10(7)11(3,4)8(9)2/h7,10H,5-6H2,1-4H3 HZHQTVXZOWKLQU-UHFFFAOYSA-N HZHQTVXZOWKLQU UHFFFAOYSA 2 C11H18 150.141 0 1 0.4301280057120618 CC1CC2=C(C(C1C2)(C)C)C 0.9037849234686482 2.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22495031 InChI=1S/C11H18/c1-3-11(4-2)9-5-6-10(11)8-7-9/h5-6,9-10H,3-4,7-8H2,1-2H3 LKKBIMGGAFUJOM-UHFFFAOYSA-N LKKBIMGGAFUJOM UHFFFAOYSA 2 C11H18 150.141 0 1 0.429874465504166 CCC1(C2CCC1C=C2)CC 0.9032521848086534 4.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 60070330 InChI=1S/C11H18/c1-3-10-6-9-4-5-11(7-9)8(10)2/h9,11H,3-7H2,1-2H3 HNEZTSFDMWDQBU-UHFFFAOYSA-N HNEZTSFDMWDQBU UHFFFAOYSA 2 C11H18 150.141 0 1 0.42946080914244555 CCC1=C(C2CCC(C2)C1)C 0.9023830101019265 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91601295 InChI=1S/C11H18/c1-7-8(2)11-5-3-4-9(7)10(11)6-11/h7-10H,3-6H2,1-2H3 GKAHLSWRTLZLHZ-UHFFFAOYSA-N GKAHLSWRTLZLHZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42932999798016186 CC1C(C23CCCC1C2C3)C 0.9021081497005496 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123990590 InChI=1S/C11H18/c1-7-3-9-4-10-6-11(10,5-9)8(7)2/h7-10H,3-6H2,1-2H3 GUEIUOBDOAJTDM-UHFFFAOYSA-N GUEIUOBDOAJTDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.42930749573186405 CC1CC2CC3CC3(C2)C1C 0.9020608679786305 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124020357 InChI=1S/C11H18/c1-8-3-5-10-6-4-9(2)11(10)7-8/h8,10-11H,2-7H2,1H3 BSFNOPYZQBZJAQ-UHFFFAOYSA-N BSFNOPYZQBZJAQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286361622717222 CC1CCC2CCC(=C)C2C1 0.9006502621779415 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12599191 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-7,11H,3-4,8-9H2,1-2H3 KHHHBPCDUARBIT-UHFFFAOYSA-N KHHHBPCDUARBIT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1CC=CC=C1C 0.9005967396008019 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14789700 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3 OIOQFPAPSFGVQY-UHFFFAOYSA-N OIOQFPAPSFGVQY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CCC1C 0.9005967396008019 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23207498 InChI=1S/C11H18/c1-3-10(2)9-11-7-5-4-6-8-11/h4-5,7,10H,3,6,8-9H2,1-2H3 GHDSIUZAPGRCBR-UHFFFAOYSA-N GHDSIUZAPGRCBR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCC(C)CC1=CC=CCC1 0.9005967396008019 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123765479 InChI=1S/C11H18/c1-3-6-11-8-5-7-10(4-2)9-11/h5,7-8,11H,3-4,6,9H2,1-2H3 RSEKBOMJFUQZCI-UHFFFAOYSA-N RSEKBOMJFUQZCI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCC1CC(=CC=C1)CC 0.9005967396008019 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 125507495 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3/t10-/m0/s1 OIOQFPAPSFGVQY-JTQLQIEISA-N OIOQFPAPSFGVQY JTQLQIEISA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CC[C@@H]1C 0.9005967396008019 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 125507496 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3/t10-/m1/s1 OIOQFPAPSFGVQY-SNVBAGLBSA-N OIOQFPAPSFGVQY SNVBAGLBSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CC[C@H]1C 0.9005967396008019 3.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23532644 InChI=1S/C11H18/c1-9-5-6-10-3-2-4-11(7-9)8-10/h5,10-11H,2-4,6-8H2,1H3 GUKDLNHDNXYLFX-UHFFFAOYSA-N GUKDLNHDNXYLFX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4285640175287663 CC1=CCC2CCCC(C2)C1 0.9004986716511095 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59718050 InChI=1S/C11H18/c1-9-5-6-10-3-2-4-11(7-9)8-10/h7,10-11H,2-6,8H2,1H3 XVOOEXAUFUHHAI-UHFFFAOYSA-N XVOOEXAUFUHHAI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4285640175287663 CC1=CC2CCCC(C2)CC1 0.9004986716511095 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57465957 InChI=1S/C11H18/c1-3-10-7-9-4-5-11(10)8(2)6-9/h4-5,8-11H,3,6-7H2,1-2H3 GXBGJEJMEDDSGC-UHFFFAOYSA-N GXBGJEJMEDDSGC UHFFFAOYSA 2 C11H18 150.141 0 1 0.42849786976115634 CCC1CC2CC(C1C=C2)C 0.9003596819682871 4.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53787568 InChI=1S/C11H18/c1-8-6-9(2)11(4-5-11)10(3)7-8/h8,10H,2,4-7H2,1,3H3/t8-,10-/m1/s1 DZPMHWVRKRPDPY-PSASIEDQSA-N DZPMHWVRKRPDPY PSASIEDQSA 2 C11H18 150.141 0 1 0.4284786326772819 C[C@H]1C[C@H](C2(CC2)C(=C)C1)C 0.9003192610095345 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53787569 InChI=1S/C11H18/c1-8-6-9(2)11(4-5-11)10(3)7-8/h8,10H,2,4-7H2,1,3H3/t8-,10+/m1/s1 DZPMHWVRKRPDPY-SCZZXKLOSA-N DZPMHWVRKRPDPY SCZZXKLOSA 2 C11H18 150.141 0 1 0.4284786326772819 C[C@H]1C[C@@H](C2(CC2)C(=C)C1)C 0.9003192610095345 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71333351 InChI=1S/C11H18/c1-4-5-11-7-6-9(2)10(3)8-11/h4-5,11H,6-8H2,1-3H3 WZJIECIBPQXTRP-UHFFFAOYSA-N WZJIECIBPQXTRP UHFFFAOYSA 2 C11H18 150.141 0 1 0.42847087595358063 CC=CC1CCC(=C(C1)C)C 0.9003029625824532 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91171322 InChI=1S/C11H18/c1-4-5-11-8-9(2)6-7-10(11)3/h4-5,9H,6-8H2,1-3H3 WXFMEYOTAOCAMU-UHFFFAOYSA-N WXFMEYOTAOCAMU UHFFFAOYSA 2 C11H18 150.141 0 1 0.42847087595358063 CC=CC1=C(CCC(C1)C)C 0.9003029625824532 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121217794 InChI=1S/C11H18/c1-4-5-11-7-6-9(2)10(3)8-11/h4-5,11H,6-8H2,1-3H3/b5-4+ WZJIECIBPQXTRP-SNAWJCMRSA-N WZJIECIBPQXTRP SNAWJCMRSA 2 C11H18 150.141 0 1 0.42847087595358063 C/C=C/C1CCC(=C(C1)C)C 0.9003029625824532 2.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20829159 InChI=1S/C11H18/c1-4-11(3)8(2)9-5-6-10(11)7-9/h4,8-10H,1,5-7H2,2-3H3 RQCJXHMELFJMNP-UHFFFAOYSA-N RQCJXHMELFJMNP UHFFFAOYSA 2 C11H18 150.141 0 1 0.42841595883364386 CC1C2CCC(C2)C1(C)C=C 0.9001875707354215 4.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18318751 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h9H,2-8H2,1H3 PLBGXHGUKNIBMN-UHFFFAOYSA-N PLBGXHGUKNIBMN UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1=C2CCC(C2)C1 0.9001749570932814 3.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21584947 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h5,10-11H,2-4,6-8H2,1H3 VXTQJJBIFDHBDJ-UHFFFAOYSA-N VXTQJJBIFDHBDJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1CC2=CCC1C2 0.9001749570932814 3.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23160178 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h6,9-10H,2-5,7-8H2,1H3 CWQOMYDXKPUWBQ-UHFFFAOYSA-N CWQOMYDXKPUWBQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1CC2CC=C1C2 0.9001749570932814 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91162348 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h7,10-11H,2-6,8H2,1H3 JTQMHNFZLPHURA-UHFFFAOYSA-N JTQMHNFZLPHURA UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1C=C2CCC1C2 0.9001749570932814 3.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91207147 InChI=1S/C11H18/c1-2-3-6-11-7-4-10(9-11)5-8-11/h4H,2-3,5-9H2,1H3 CEZDIUNJZNSHDO-UHFFFAOYSA-N CEZDIUNJZNSHDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC12CCC(=CC1)C2 0.9001749570932814 3.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53943896 InChI=1S/C11H18/c1-3-10-8-5-6-9(7-8)11(10)4-2/h8-9H,3-7H2,1-2H3 IZSYQYCYPASJAV-UHFFFAOYSA-N IZSYQYCYPASJAV UHFFFAOYSA 2 C11H18 150.141 0 1 0.4283800285696297 CCC1=C(C2CCC1C2)CC 0.9001120740681945 3.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10909743 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m1/s1 ZWQAIGAZCBVYRW-NXEZZACHSA-N ZWQAIGAZCBVYRW NXEZZACHSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@@H]2C[C@H]1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13346626 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3 ZWQAIGAZCBVYRW-UHFFFAOYSA-N ZWQAIGAZCBVYRW UHFFFAOYSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2CC1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13346627 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10+/m0/s1 ZWQAIGAZCBVYRW-VHSXEESVSA-N ZWQAIGAZCBVYRW VHSXEESVSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@H]2C[C@H]1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18649415 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1 ZWQAIGAZCBVYRW-UWVGGRQHSA-N ZWQAIGAZCBVYRW UWVGGRQHSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@H]2C[C@@H]1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18736429 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9?,10-/m0/s1 ZWQAIGAZCBVYRW-AXDSSHIGSA-N ZWQAIGAZCBVYRW AXDSSHIGSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2C[C@@H]1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71355544 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9?,10-/m1/s1 ZWQAIGAZCBVYRW-QVDQXJPCSA-N ZWQAIGAZCBVYRW QVDQXJPCSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2C[C@H]1C2(C)C 0.9000328183211529 3.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 58388582 InChI=1S/C7H12BN2O2/c1-7(2)5(6(11)10-7)3-8-12-4-9/h4-5,9H,3H2,1-2H3,(H,10,11)/t5-/m0/s1 XIHJCRXAGNALRG-YFKPBYRVSA-N XIHJCRXAGNALRG YFKPBYRVSA 2 C7H12BN2O2 167.099 0 4 1.5470427531052695 [B](C[C@H]1C(=O)NC1(C)C)OC=N 1.0 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 58388594 InChI=1S/C7H12BN2O2/c1-7(2)5(6(12)10-7)3-9-8-4-11/h4-5,9H,3H2,1-2H3,(H,10,12)/t5-/m0/s1 PWRLPWKSXSARSR-YFKPBYRVSA-N PWRLPWKSXSARSR YFKPBYRVSA 2 C7H12BN2O2 167.099 0 4 1.498351308532521 [B](C=O)NC[C@H]1C(=O)NC1(C)C 0.9685261157295016 NA