Mercurial > repos > tomnl > metfrag
changeset 2:d040e27b6225 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
| author | tomnl |
|---|---|
| date | Mon, 03 Jun 2019 11:20:55 -0400 |
| parents | c1b168770b68 |
| children | 5ee936e570a7 |
| files | metfrag.py metfrag.xml test-data/A06_spec_trees_merged_pls.msp test-data/A06_spec_trees_non_merged_pls.msp test-data/dup_check.txt test-data/metfrag_massbank.tabular test-data/metfrag_msp.tabular test-data/winter_pos.tabular |
| diffstat | 8 files changed, 3376 insertions(+), 413 deletions(-) [+] |
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line diff
--- a/metfrag.py Fri May 31 04:41:09 2019 -0400 +++ b/metfrag.py Mon Jun 03 11:20:55 2019 -0400 @@ -71,96 +71,6 @@ os.makedirs(wd) ###################################################################### -# Setup parameter dictionary -###################################################################### -paramd = defaultdict() - -paramd["MetFragDatabaseType"] = args.MetFragDatabaseType - -if args.MetFragDatabaseType == "LocalCSV": - paramd["LocalDatabasePath"] = args.LocalDatabasePath -elif args.MetFragDatabaseType == "MetChem": - paramd["LocalMetChemDatabase"] = "metchem" - paramd["LocalMetChemDatabasePortNumber"] = 5432 - paramd["LocalMetChemDatabaseServerIp"] = args.LocalMetChemDatabaseServerIp - paramd["LocalMetChemDatabaseUser"] = "metchemro" - paramd["LocalMetChemDatabasePassword"] = "metchemro" - -paramd["FragmentPeakMatchAbsoluteMassDeviation"] = args.FragmentPeakMatchAbsoluteMassDeviation -paramd["FragmentPeakMatchRelativeMassDeviation"] = args.FragmentPeakMatchRelativeMassDeviation -paramd["DatabaseSearchRelativeMassDeviation"] = args.DatabaseSearchRelativeMassDeviation -paramd["SampleName"] = '' -paramd["ResultsPath"] = os.path.join(wd) - -if args.polarity == "pos": - paramd["IsPositiveIonMode"] = True - paramd["PrecursorIonModeDefault"] = "1" - paramd["PrecursorIonMode"] = "1" - paramd["nm_mass_diff_default"] = 1.007276 -else: - paramd["IsPositiveIonMode"] = False - paramd["PrecursorIonModeDefault"] = "-1" - paramd["PrecursorIonMode"] = "-1" - paramd["nm_mass_diff_default"] = -1.007276 - -paramd["MetFragCandidateWriter"] = "CSV" -paramd["NumberThreads"] = args.NumberThreads - -if args.ScoreSuspectLists: - paramd["ScoreSuspectLists"] = args.ScoreSuspectLists - -paramd["MetFragScoreTypes"] = args.MetFragScoreTypes -paramd["MetFragScoreWeights"] = args.MetFragScoreWeights - -dct_filter = defaultdict() -filterh = [] - -if args.UnconnectedCompoundFilter: - filterh.append('UnconnectedCompoundFilter') - -if args.IsotopeFilter: - filterh.append('IsotopeFilter') - -if args.FilterMinimumElements: - filterh.append('MinimumElementsFilter') - dct_filter['FilterMinimumElements'] = args.FilterMinimumElements - -if args.FilterMaximumElements: - filterh.append('MaximumElementsFilter') - dct_filter['FilterMaximumElements'] = args.FilterMaximumElements - -if args.FilterSmartsInclusionList: - filterh.append('SmartsSubstructureInclusionFilter') - dct_filter['FilterSmartsInclusionList'] = args.FilterSmartsInclusionList - -if args.FilterSmartsExclusionList: - filterh.append('SmartsSubstructureExclusionFilter') - dct_filter['FilterSmartsExclusionList'] = args.FilterSmartsExclusionList - -# My understanding is that both 'ElementInclusionExclusiveFilter' and 'ElementExclusionFilter' use -# 'FilterIncludedElements' -if args.FilterIncludedExclusiveElements: - filterh.append('ElementInclusionExclusiveFilter') - dct_filter['FilterIncludedElements'] = args.FilterIncludedExclusiveElements - -if args.FilterIncludedElements: - filterh.append('ElementInclusionFilter') - dct_filter['FilterIncludedElements'] = args.FilterIncludedElements - -if args.FilterExcludedElements: - filterh.append('ElementExclusionFilter') - dct_filter['FilterExcludedElements'] = args.FilterExcludedElements - -if filterh: - fcmds = ','.join(filterh) + ' ' - for k, v in six.iteritems(dct_filter): - fcmds += "{0}={1} ".format(str(k), str(v)) - - paramd["MetFragPreProcessingCandidateFilter"] = fcmds - -print(paramd) - -###################################################################### # Setup regular expressions for MSP parsing dictionary ###################################################################### regex_msp = {} @@ -198,22 +108,6 @@ print(meta_regex) - - -# this dictionary will store the meta data results form the MSp file -meta_info = {} - - -# function to extract the meta data using the regular expressions -def parse_meta(meta_regex, meta_info={}): - for k, regexes in six.iteritems(meta_regex): - for reg in regexes: - m = re.search(reg, line, re.IGNORECASE) - if m: - meta_info[k] = '-'.join(m.groups()).strip() - return meta_info - - adduct_types = { '[M+H]+': 1.007276, '[M+NH4]+': 18.034374, @@ -227,6 +121,178 @@ '[M+Cl]-': 34.969402, } +# function to extract the meta data using the regular expressions +def parse_meta(meta_regex, meta_info={}): + for k, regexes in six.iteritems(meta_regex): + for reg in regexes: + m = re.search(reg, line, re.IGNORECASE) + if m: + meta_info[k] = '-'.join(m.groups()).strip() + return meta_info + + + +###################################################################### +# Setup parameter dictionary +###################################################################### +def init_paramd(args): + paramd = defaultdict() + + paramd["MetFragDatabaseType"] = args.MetFragDatabaseType + + if args.MetFragDatabaseType == "LocalCSV": + paramd["LocalDatabasePath"] = args.LocalDatabasePath + elif args.MetFragDatabaseType == "MetChem": + paramd["LocalMetChemDatabase"] = "metchem" + paramd["LocalMetChemDatabasePortNumber"] = 5432 + paramd["LocalMetChemDatabaseServerIp"] = args.LocalMetChemDatabaseServerIp + paramd["LocalMetChemDatabaseUser"] = "metchemro" + paramd["LocalMetChemDatabasePassword"] = "metchemro" + + paramd["FragmentPeakMatchAbsoluteMassDeviation"] = args.FragmentPeakMatchAbsoluteMassDeviation + paramd["FragmentPeakMatchRelativeMassDeviation"] = args.FragmentPeakMatchRelativeMassDeviation + paramd["DatabaseSearchRelativeMassDeviation"] = args.DatabaseSearchRelativeMassDeviation + paramd["SampleName"] = '' + paramd["ResultsPath"] = os.path.join(wd) + + if args.polarity == "pos": + paramd["IsPositiveIonMode"] = True + paramd["PrecursorIonModeDefault"] = "1" + paramd["PrecursorIonMode"] = "1" + paramd["nm_mass_diff_default"] = 1.007276 + else: + paramd["IsPositiveIonMode"] = False + paramd["PrecursorIonModeDefault"] = "-1" + paramd["PrecursorIonMode"] = "-1" + paramd["nm_mass_diff_default"] = -1.007276 + + paramd["MetFragCandidateWriter"] = "CSV" + paramd["NumberThreads"] = args.NumberThreads + + if args.ScoreSuspectLists: + paramd["ScoreSuspectLists"] = args.ScoreSuspectLists + + paramd["MetFragScoreTypes"] = args.MetFragScoreTypes + paramd["MetFragScoreWeights"] = args.MetFragScoreWeights + + dct_filter = defaultdict() + filterh = [] + + if args.UnconnectedCompoundFilter: + filterh.append('UnconnectedCompoundFilter') + + if args.IsotopeFilter: + filterh.append('IsotopeFilter') + + if args.FilterMinimumElements: + filterh.append('MinimumElementsFilter') + dct_filter['FilterMinimumElements'] = args.FilterMinimumElements + + if args.FilterMaximumElements: + filterh.append('MaximumElementsFilter') + dct_filter['FilterMaximumElements'] = args.FilterMaximumElements + + if args.FilterSmartsInclusionList: + filterh.append('SmartsSubstructureInclusionFilter') + dct_filter['FilterSmartsInclusionList'] = args.FilterSmartsInclusionList + + if args.FilterSmartsExclusionList: + filterh.append('SmartsSubstructureExclusionFilter') + dct_filter['FilterSmartsExclusionList'] = args.FilterSmartsExclusionList + + # My understanding is that both 'ElementInclusionExclusiveFilter' and 'ElementExclusionFilter' use + # 'FilterIncludedElements' + if args.FilterIncludedExclusiveElements: + filterh.append('ElementInclusionExclusiveFilter') + dct_filter['FilterIncludedElements'] = args.FilterIncludedExclusiveElements + + if args.FilterIncludedElements: + filterh.append('ElementInclusionFilter') + dct_filter['FilterIncludedElements'] = args.FilterIncludedElements + + if args.FilterExcludedElements: + filterh.append('ElementExclusionFilter') + dct_filter['FilterExcludedElements'] = args.FilterExcludedElements + + if filterh: + fcmds = ','.join(filterh) + ' ' + for k, v in six.iteritems(dct_filter): + fcmds += "{0}={1} ".format(str(k), str(v)) + + paramd["MetFragPreProcessingCandidateFilter"] = fcmds + + return paramd + + +###################################################################### +# Function to run metfrag when all metainfo and peaks have been parsed +###################################################################### +def run_metfrag(meta_info, peaklist, args, wd, spectrac, adduct_types): + # Get sample details (if possible to extract) e.g. if created as part of the msPurity pipeline) + # choose between getting additional details to add as columns as either all meta data from msp, just + # details from the record name (i.e. when using msPurity and we have the columns coded into the name) or + # just the spectra index (spectrac)] + # Returns the parameters used and the command line call + + paramd = init_paramd(args) + if args.meta_select_col == 'name': + # have additional column of just the name + paramd['additional_details'] = {'name': meta_info['name']} + elif args.meta_select_col == 'name_split': + # have additional columns split by "|" and then on ":" e.g. MZ:100.2 | RT:20 | xcms_grp_id:1 + paramd['additional_details'] = {sm.split(":")[0].strip(): sm.split(":")[1].strip() for sm in + meta_info['name'].split("|")} + elif args.meta_select_col == 'all': + # have additional columns based on all the meta information extracted from the MSP + paramd['additional_details'] = meta_info + else: + # Just have and index of the spectra in the MSP file + paramd['additional_details'] = {'spectra_idx': spectrac} + + paramd["SampleName"] = "{}_metfrag_result".format(spectrac) + + # =============== Output peaks to txt file ============================== + paramd["PeakListPath"] = os.path.join(wd, "{}_tmpspec.txt".format(spectrac)) + + # write spec file + with open(paramd["PeakListPath"], 'w') as outfile: + for p in peaklist: + outfile.write(p[0] + "\t" + p[1] + "\n") + + # =============== Update param based on MSP metadata ====================== + # Replace param details with details from MSP if required + if 'precursor_type' in meta_info and meta_info['precursor_type'] in adduct_types: + + nm = float(meta_info['precursor_mz']) + adduct_types[meta_info['precursor_type']] + paramd["PrecursorIonMode"] = int(round(adduct_types[meta_info['precursor_type']], 0)) + else: + + paramd["PrecursorIonMode"] = paramd['PrecursorIonModeDefault'] + nm = float(meta_info['precursor_mz']) + paramd['nm_mass_diff_default'] + + paramd["NeutralPrecursorMass"] = nm + + # =============== Create CLI cmd for metfrag =============================== + cmd = "metfrag" + for k, v in six.iteritems(paramd): + if not k in ['PrecursorIonModeDefault', 'nm_mass_diff_default', 'additional_details']: + cmd += " {}={}".format(str(k), str(v)) + + # =============== Run metfrag ============================================== + # Filter before process with a minimum number of MS/MS peaks + if plinesread >= float(args.minMSMSpeaks): + + if int(args.cores_top_level) == 1: + os.system(cmd) + + return paramd, cmd + + +def work(cmds): + return [os.system(cmd) for cmd in cmds] + + + ###################################################################### # Parse MSP file and run metfrag CLI ###################################################################### @@ -236,100 +302,57 @@ paramds = {} # keep count of spectra (for uid) spectrac = 0 +# this dictionary will store the meta data results form the MSp file +meta_info = {} with open(args.input_pth, "r") as infile: - numlines = 0 + # number of lines for the peaks + pnumlines = 0 + # number of lines read for the peaks + plinesread = 0 for line in infile: line = line.strip() - print(line) - if numlines == 0: + + if pnumlines == 0: # =============== Extract metadata from MSP ======================== meta_info = parse_meta(meta_regex, meta_info) - print(meta_info) + if ('massbank' in meta_info and 'cols' in meta_info) or ('msp' in meta_info and 'num_peaks' in meta_info): - print('check') - numlines = int(meta_info['num_peaks']) - linesread = 0 + + pnumlines = int(meta_info['num_peaks']) + plinesread = 0 peaklist = [] - elif linesread < numlines: + elif plinesread < pnumlines: # =============== Extract peaks from MSP ========================== line = tuple(line.split()) # .split() will split on any empty space (i.e. tab and space) # Keep only m/z and intensity, not relative intensity save_line = tuple(line[0].split() + line[1].split()) - linesread += 1 + plinesread += 1 peaklist.append(save_line) - elif linesread == numlines: + elif plinesread and plinesread == pnumlines: # =============== Get sample name and additional details for output ======= - # use a unique uuid4 to keep track of processing (important for multicore) - #rd = str(uuid.uuid4()) spectrac += 1 - - # Get sample details (if possible to extract) e.g. if created as part of the msPurity pipeline) - # choose between getting additional details to add as columns as either all meta data from msp, just - # details from the record name (i.e. when using msPurity and we have the columns coded into the name) or - # just the spectra index (spectrac) - if args.meta_select_col == 'name': - # have additional column of just the name - paramd['additional_details'] = {'name': meta_info['name']} - elif args.meta_select_col == 'name_split': - # have additional columns split by "|" and then on ":" e.g. MZ:100.2 | RT:20 | xcms_grp_id:1 - sampled = {sm.split(":")[0].strip(): sm.split(":")[1].strip() for sm in - meta_info['name'].split("|")} - elif args.meta_select_col == 'all': - # have additional columns based on all the meta information extracted from the MSP - paramd['additional_details'] = meta_info - else: - # Just have and index of the spectra in the MSP file - paramd['additional_details'] = {'spectra_idx': spectrac} - - paramd["SampleName"] = "{}_metfrag_result".format(spectrac) + paramd, cmd = run_metfrag(meta_info, peaklist, args, wd, spectrac, adduct_types) - # =============== Output peaks to txt file ============================== - numlines = 0 - paramd["PeakListPath"] = os.path.join(wd, "{}_tmpspec.txt".format(spectrac)) - print(paramd["PeakListPath"]) - # write spec file - with open(paramd["PeakListPath"], 'w') as outfile: - for p in peaklist: - outfile.write(p[0] + "\t" + p[1] + "\n") - - # =============== Update param based on MSP metadata ====================== - # Replace param details with details from MSP if required - if 'precursor_type' in meta_info and meta_info['precursor_type'] in adduct_types: - - nm = float(meta_info['precursor_mz']) + adduct_types[meta_info['precursor_type']] - paramd["PrecursorIonMode"] = int(round(adduct_types[meta_info['precursor_type']], 0)) - else: - - paramd["PrecursorIonMode"] = paramd['PrecursorIonModeDefault'] - nm = float(meta_info['precursor_mz']) + paramd['nm_mass_diff_default'] - - paramd["NeutralPrecursorMass"] = nm - - # =============== Create CLI cmd for metfrag =============================== - cmd = "metfrag" - for k, v in six.iteritems(paramd): - if not k in ['PrecursorIonModeDefault', 'nm_mass_diff_default', 'additional_details']: - cmd += " {}={}".format(str(k), str(v)) paramds[paramd["SampleName"]] = paramd - - # =============== Run metfrag ============================================== - # Filter before process with a minimum number of MS/MS peaks - if linesread >= float(args.minMSMSpeaks): - - if int(args.cores_top_level) > 1: - cmds.append(cmd) - else: - print(cmd) - os.system(cmd) + cmds.append(cmd) meta_info = {} + pnumlines = 0 + plinesread = 0 + + # end of file. Check if there is a MSP spectra to run metfrag on still + if plinesread and plinesread == pnumlines: + + paramd, cmd = run_metfrag(meta_info, peaklist, args, wd, spectrac+1, adduct_types) + + paramds[paramd["SampleName"]] = paramd + cmds.append(cmd) -def work(cmds): - return [os.system(cmd) for cmd in cmds] + # Perform multiprocessing on command line call level @@ -372,6 +395,13 @@ headers = additional_detail_headers + sorted(list(set(headers))) + +# Sort files nicely +outfiles.sort(key = lambda s: int(re.match('^.*/(\d+)_metfrag_result.csv', s).group(1))) + +print(outfiles) + + # merge outputs with open(args.result_pth, 'a') as merged_outfile: dwriter = csv.DictWriter(merged_outfile, fieldnames=headers, delimiter='\t', quotechar='"',
--- a/metfrag.xml Fri May 31 04:41:09 2019 -0400 +++ b/metfrag.xml Mon Jun 03 11:20:55 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="metfrag" name="MetFrag" version="0.1.6"> +<tool id="metfrag" name="MetFrag" version="0.1.7"> <description> </description> <requirements> <requirement type="package" version="2.4.2">metfrag</requirement>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/A06_spec_trees_merged_pls.msp Mon Jun 03 11:20:55 2019 -0400 @@ -0,0 +1,87 @@ +RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H24N3P2S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00 +PK$NUM_PEAK: 2 +PK$ANNOTATION: m/z tentative_formula formula_count adduct +137.0456324 CH15NPS2 137.0456324 +196.0252314 C5H12N2PS2 196.0252314 +PK$PEAK: m/z int. rel.int. +137.0456324 271.65788269 62.8779325411 +196.0252314 432.040100098 100.0 + +RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H24N3P2S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 12 +PK$ANNOTATION: m/z tentative_formula formula_count adduct +86.0964254 C5H11N 86.0964254 +110.0712734 C5H7N3 110.0712734 +123.0264544 C7H6S,C3H9NPS 123.0264544 +137.0456324 CH15NPS2 137.0456324 +174.9928464 C3H12P2S2 174.9928464 +177.0084964 C3H14P2S2 177.0084964 +186.0411934 H17N3P2S2 186.0411934 +194.0002214 C5H9N2S3,CH12N3PS3 194.0002214 +194.0065214 C4H9N3P2S 194.0065214 +196.0252314 C5H12N2PS2 196.0252314 +196.0286034 C2H16N2PS3 196.0286034 +233.0394884 C6H18NS4 233.0394884 +PK$PEAK: m/z int. rel.int. +86.0964254 371.63130188 5.91116935971 +110.0712734 591.911804199 9.41495213921 +123.0264544 532.023727417 8.46237208824 +137.0456324 320.305679321 5.09478374874 +174.9928464 6286.93375651 100.0 +177.0084964 1588.13269043 25.2608465738 +186.0411934 348.731552124 5.54692582474 +194.0002214 386.191268921 6.14276026881 +194.0065214 1241.16925049 19.7420443504 +196.0252314 243.325553894 3.87033748593 +196.0286034 720.052612305 11.4531604784 +233.0394884 530.847488403 8.44366282456 + +RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H24N3P2S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00 +PK$NUM_PEAK: 13 +PK$ANNOTATION: m/z tentative_formula formula_count adduct +76.0215474 C2H5NS 76.0215474 +109.0760244 C6H8N2 109.0760244 +110.0712734 C5H7N3 110.0712734 +137.0456324 CH15NPS2 137.0456324 +139.0326024 C2H9N3PS,C6H6N2S 139.0326024 +174.9928464 C3H12P2S2 174.9928464 +176.0006714 C3H13P2S2 176.0006714 +177.0084964 C3H14P2S2 177.0084964 +184.0031394 C3H9N3S3 184.0031394 +186.0411934 H17N3P2S2 186.0411934 +194.0002214 C5H9N2S3,CH12N3PS3 194.0002214 +194.0065214 C4H9N3P2S 194.0065214 +195.0078904 C5H10N2S3 195.0078904 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 3.68804424582 +109.0760244 364.92791748 3.54648973433 +110.0712734 843.262105306 8.19509896767 +137.0456324 338.304992676 3.28775937967 +139.0326024 289.75042216 2.81589006619 +174.9928464 10289.8343099 100.0 +176.0006714 234.601882935 2.2799383923 +177.0084964 225.965415955 2.19600636074 +184.0031394 274.209452311 2.66485780094 +186.0411934 274.260437012 2.66535328706 +194.0002214 490.205210368 4.76397574154 +194.0065214 2064.41691081 20.0626836996 +195.0078904 319.455037435 3.10456930417 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/A06_spec_trees_non_merged_pls.msp Mon Jun 03 11:20:55 2019 -0400 @@ -0,0 +1,2693 @@ +RECORD_TITLE: 1_2: FTMS + p NSI d Full ms2 137.05@hcd40.00 [50.00-150.00]<#>1_2: FTMS + p NSI d Full ms2 137.05@hcd80.00 [50.00-150.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 137.045837402 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C5H4N4O +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +55.0290744 22578.4091797 1.72798505995 +67.0290744 17079.2054036 1.30711652616 +92.0243234 35477.718099 2.71520311056 +94.0399734 458944.325358 35.1242167353 +110.0348884 1306632.19857 100.0 +119.0352224 894649.196291 68.4698568788 +120.0192384 35990.6210938 2.75445692623 + +RECORD_TITLE: 1_1: FTMS + p NSI d Full ms2 137.05@hcd40.00 [50.00-150.00]<#>1_1: FTMS + p NSI d Full ms2 137.05@hcd80.00 [50.00-150.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 137.045837402 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH15NPS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +110.0347334 1306632.19857 100.0 +120.0190834 35990.6210938 2.75445692623 + +RECORD_TITLE: 3_14: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH146NO2PS +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +235.0829854 5067.24690755 100.0 + +RECORD_TITLE: 3_11: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_11: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_11: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H26N2O4P2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +137.0456324 5325.18063693 14.7467753513 +138.0660334 8148.97111005 22.5665671265 +156.0765984 36110.8141277 100.0 +161.0603304 1948.28767904 5.39530255993 +171.0636884 3805.06982422 10.5372030959 +235.0827244 5067.24690755 14.0324914571 + +RECORD_TITLE: 3_10: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C5H143O2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +235.0826734 5067.24690755 100.0 + +RECORD_TITLE: 3_13: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_13: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_13: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C6H15N5O5P +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. +70.0651254 813.814819336 0.414224977049 +82.0525494 2364.79215495 1.20365954617 +83.0603744 1929.60078939 0.982150759249 +85.0760244 944.649047852 0.480818511618 +86.0964254 5916.5789388 3.01148948987 +93.0447244 1327.61175537 0.675743345822 +95.0603744 4523.99552409 2.30267610962 +105.0447244 1210.09474691 0.615928165544 +110.0236554 2863.59191895 1.45754447906 +110.0712734 196466.863281 100.0 +121.0396394 1337.42224121 0.680736801551 +137.0458394 5325.18063693 2.71047267106 +138.0661884 8148.97111005 4.1477585451 +150.0524324 913.132537842 0.464776870049 +156.0769094 36110.8141277 18.3801041685 +161.0600184 1948.28767904 0.991662230719 +166.0614154 959.693511963 0.488476018772 +235.0828794 5067.24690755 2.57918654725 + +RECORD_TITLE: 3_12: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_12: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_12: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H20N6O2S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +128.9860924 1063.96577962 20.9969200047 +156.9810074 1116.32675171 22.030241906 +161.0603924 1948.28767904 38.4486431111 +174.9915724 1286.18322754 25.3822884696 +235.0827864 5067.24690755 100.0 + +RECORD_TITLE: 6_16: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_16: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_16: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C12H13N5PS +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 20.3878242079 +84.0807754 448.410766602 6.99674124974 +86.0964254 461.979431152 7.20845881326 +95.0603744 849.053141276 13.2481322467 +110.0712734 2479.54288737 38.6893475641 +122.0712734 863.803812663 13.4782931586 +159.0262984 881.635823568 13.7565335033 +160.0310634 6408.85164388 100.0 + +RECORD_TITLE: 6_17: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_17: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_17: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH18N5O8P2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +159.0277704 690313.666665 100.0 +160.0243624 1548.72374471 0.224350729168 + +RECORD_TITLE: 12_25: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_25: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_25: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H32N2S8 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 20.1975744173 +199.0710864 412.669647217 21.963282077 +231.0431584 1878.90701294 100.0 + +RECORD_TITLE: 6_15: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_15: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_15: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C11H19NO2P3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 20.3878242079 +84.0443904 529.194803874 8.25724846321 +84.0807754 448.410766602 6.99674124974 +86.0964254 461.979431152 7.20845881326 +160.0310634 6408.85164388 100.0 +195.0361264 1296.77543132 20.234130908 + +RECORD_TITLE: 12_23: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_23: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_23: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H135N4O7 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 9.58293444788 +124.0227074 796.784576416 36.7242573381 +169.0580904 596.368469238 27.486964207 +200.0751374 336.69682312 15.5185493585 +232.0405714 240.709289551 11.0944289772 +235.0137424 866.191558837 39.9232648979 +247.0137424 2169.64108785 100.0 +249.0293924 1576.70782471 72.6713664089 +259.0137424 527.621429443 24.3183737807 +263.0086574 671.352722168 30.9430313579 +264.0164824 274.728988647 12.662416387 +277.0243074 787.013214111 36.2738896547 +281.0192224 258.13458252 11.8975707072 +307.0348724 2006.81152344 92.4950921457 + +RECORD_TITLE: 6_13: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_13: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_13: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C5H15N4O8P +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 0.189279956344 +84.0443904 529.194803874 0.0766600502682 +84.0807754 448.410766602 0.0649575386169 +86.0964254 461.979431152 0.0669231182085 +95.0603744 849.053141276 0.122995267554 +110.0712734 2479.54288737 0.359190757348 +159.0276144 690313.666665 100.0 +160.0243624 1548.72374471 0.224350729168 +177.0254474 1312.18778483 0.190085731776 +195.0360124 1296.77543132 0.187853072297 + +RECORD_TITLE: 6_10: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH26NO7P2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +159.0273034 1103430.95833 100.0 + +RECORD_TITLE: 12_20: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_20: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_20: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C11H19N2O3P3S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.216961029292 +76.0215474 379.493642171 0.396004228004 +86.0964254 371.63130188 0.387799821787 +105.0004784 396.980895996 0.414252297751 +109.0760244 364.92791748 0.38080479402 +122.0270274 4137.30795628 4.31730933322 +123.0264544 532.023727417 0.555170421962 +125.9977524 231.322723389 0.241386854261 +130.0498704 971.771247862 1.01404998673 +136.0758464 235.365745544 0.245605775711 +139.0324464 289.75042216 0.302356560139 +140.0132464 548.998168945 0.572883368547 +147.9821024 247.580780029 0.258352248283 +149.9977524 1465.71541341 1.52948412374 +165.9926674 587.422119141 0.612979025083 +168.0081614 682.549377441 0.712244973966 +177.0083394 907.049053192 0.946511931048 +179.0023814 422.887283325 0.441285791266 +184.0030764 274.209452311 0.286139451119 +185.0379264 330.458770752 0.344836002127 +193.0032544 95830.7046577 100.0 +194.0003144 438.198239645 0.457262879585 +195.0189044 1151.08917236 1.20116947535 +196.0288524 1119.2911377 1.16798800728 +211.0138194 18398.1219075 19.1985668615 +212.0167744 215.332168579 0.224700600239 +222.0011244 4704.14200846 4.90880456871 +223.0201204 6413.97005208 6.69302190252 +224.9925484 242.34072113 0.25288421075 +229.0241604 266.182261149 0.277763021883 +233.0393909 530.847488403 0.553943008453 +233.0954414 426.534858704 0.445092061283 +239.0085104 25619.9534506 26.734597791 +240.0116894 463.496749878 0.483662049166 +241.0306854 449.311477661 0.468859619958 +263.0085104 671.352722168 0.700561187112 +264.0163354 274.728988647 0.286681590862 +277.0241604 787.013214111 0.821253706651 +281.0190754 258.13458252 0.269365213834 +307.0347254 2006.81152344 2.09412163941 + +RECORD_TITLE: 6_18: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H12N9O6S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +159.0261154 881.635823568 100.0 + +RECORD_TITLE: 12_28: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_28: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_28: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H27N4P3S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 2.06267598442 +123.0266104 532.023727417 2.8917284606 +137.0456324 310.089518229 1.6854411542 +139.0327584 289.75042216 1.57489130475 +174.9928464 8288.38403321 45.050163679 +176.0006714 234.601882935 1.27514038723 +177.0084964 907.049053192 4.93011763782 +184.0031394 274.209452311 1.49042089018 +186.0411934 311.495994568 1.69308582764 +194.0003774 438.198239645 2.38175527832 +194.0066774 1652.79308065 8.98348803729 +196.0286034 720.052612305 3.91372888996 +199.0711104 412.669647217 2.24299876526 +211.0140384 18398.1219075 100.0 +212.0169314 248.35995992 1.34992017755 +222.0012814 4704.14200846 25.5685989695 +231.0431824 1878.90701294 10.212493549 +233.0956604 426.534858704 2.31836086774 +241.0309044 449.311477661 2.44215947649 + +RECORD_TITLE: 5_3: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_3: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H17N7O2PS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 100.0 +83.0603744 603.151855469 48.6599966664 +159.1226944 833.754302979 67.2641246739 + +RECORD_TITLE: 4_9: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C5H143O2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +235.0826734 5694.4695638 100.0 + +RECORD_TITLE: 5_7: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H143N2O2P2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +160.0306744 7423.31429036 100.0 + +RECORD_TITLE: 5_6: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_6: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_6: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C9H12N3O8 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 0.183525298898 +83.0603744 603.151855469 0.0893034043255 +86.0964254 404.994552612 0.0599639907489 +93.0447244 458.628860474 0.0679051522281 +95.0603744 801.591166178 0.118684572331 +110.0712734 2591.87412516 0.383756065511 +122.0712734 901.27532959 0.133443931967 +159.0274584 675396.262913 100.0 + +RECORD_TITLE: 5_5: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] 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FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_7: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_7: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H12N4O5 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. +83.0603744 1864.35213216 0.941755945593 +86.0964254 4810.04223633 2.42973727789 +93.0447244 1250.13537598 0.631491445643 +105.0447244 1015.75085449 0.513094811841 +110.0236554 2448.12654623 1.23664284804 +110.0348884 933.602274577 0.471598405545 +110.0712734 197965.528212 100.0 +111.0552894 824.668609619 0.416571822917 +120.0807754 1197.83569336 0.605072865048 +121.0396394 1162.95054626 0.587451035929 +137.0457874 5419.28781467 2.73749064477 +138.0661884 7880.52775066 3.98075757019 +150.0522764 919.167175293 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2.07200801292 +239.0086424 25619.9534506 100.0 +263.0087984 671.352722168 2.62042912554 +264.0166234 274.728988647 1.07232430838 +277.0244484 787.013214111 3.07187605017 +281.0193634 258.13458252 1.00755289434 +307.0350134 2006.81152344 7.8330022235 + +RECORD_TITLE: 12_35: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_35: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_35: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C7H22N3O3P4S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.216961029292 +76.0215474 379.493642171 0.396004228004 +86.0964254 371.63130188 0.387799821787 +105.0004784 396.980895996 0.414252297751 +109.0760244 364.92791748 0.38080479402 +110.0712734 717.586954752 0.748806927086 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[50.00-365.00]<#>12_36: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H16N7OP2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 0.396004228004 +86.0964254 371.63130188 0.387799821787 +109.0760244 364.92791748 0.38080479402 +110.0712734 717.586954752 0.748806927086 +123.0264544 532.023727417 0.555170421962 +123.0304494 2251.09712728 2.34903534866 +125.9977524 231.322723389 0.241386854261 +136.0758464 235.365745544 0.245605775711 +137.045735733 310.089518229 0.323580546899 +139.0326024 289.75042216 0.302356560139 +140.0134024 548.998168945 0.572883368547 +147.9821024 247.580780029 0.258352248283 +149.9977524 1465.71541341 1.52948412374 +174.9929239 8288.38403321 8.64898579512 +176.0007489 234.601882935 0.24480867982 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p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_37: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C9H22O6P2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.0949292619074 +105.0004784 396.980895996 0.181252204589 +110.0793604 240.905975342 0.109992041354 +123.0262984 532.023727417 0.242909607138 +156.0765984 1264.3899231 0.577290905767 +174.9928464 8288.38403321 3.78428255276 +176.0006714 234.601882935 0.10711374001 +177.0084964 907.049053192 0.414137411194 +179.0021474 529.438934326 0.241729450988 +179.9947174 230.910499573 0.105428340589 +186.0416674 311.495994568 0.142221795319 +193.0034114 95830.7046577 43.7540613709 +194.0065904 1652.79308065 0.754626715337 +195.0190614 1151.08917236 0.525560429413 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353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H16N4O4S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.0949292619074 +76.0215474 379.493642171 0.173267932953 +86.0964254 371.63130188 0.169678172021 +105.0004784 396.980895996 0.181252204589 +109.0760244 364.92791748 0.166617563279 +110.0712734 717.586954752 0.327633442427 +122.0270274 4137.30795628 1.88899817523 +123.0262984 532.023727417 0.242909607138 +124.0227074 796.784576416 0.363793226612 +130.0498704 971.771247862 0.443688053525 +136.0756904 235.365745544 0.107462501835 +137.0457874 310.089518229 0.141579631075 +139.0324464 289.75042216 0.132293274882 +140.0130904 548.998168945 0.250659740658 +156.0767534 1264.3899231 0.577290905767 +168.0080054 682.549377441 0.311636103021 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426.534858704 0.194745853651 +235.0140384 866.191558837 0.395482833605 +239.0089534 25619.9534506 11.6974723248 +241.0311284 449.311477661 0.20514512586 +247.0140384 2169.64108785 0.990607443093 +249.0296884 1576.70782471 0.719887964644 +259.0140384 527.621429443 0.240899620711 +263.0089534 671.352722168 0.30652397175 +264.0167784 274.728988647 0.125434839205 +277.0246034 787.013214111 0.359331850819 +281.0195184 258.13458252 0.117858220973 +307.0351684 2006.81152344 0.916263267291 + +RECORD_TITLE: 12_39: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_39: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H138N5O7P +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +123.0304494 2251.09712728 100.0 +124.0227074 796.784576416 35.3953886201 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NA +MS$FOCUSED_ION: PRECURSOR_M/Z 215.139022827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H32O2P2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +169.1336964 844.100585938 100.0 + +RECORD_TITLE: 8_1: FTMS + p NSI d Full ms2 215.14@hcd20.00 [50.00-230.00]<#>8_1: FTMS + p NSI d Full ms2 215.14@hcd40.00 [50.00-230.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 215.139022827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H18N2O3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +98.0964254 645.535736084 0.230217554427 +111.0440564 615.450286865 0.21948817392 +116.0706054 280402.481771 100.0 +129.1022394 527.823242188 0.188237721312 +130.0862554 807.947723389 0.288138577907 +147.1128044 843.375335693 0.300773135233 +152.1069904 2030.26434326 0.724053628356 +159.1128044 1122.55491638 0.400337011747 +169.1335394 844.100585938 0.301031781391 +193.0733454 470.239852905 0.16770174427 + +RECORD_TITLE: 4_14: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_14: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H29O7PS3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +110.0347334 933.602274577 16.3948944518 +235.0831054 5694.4695638 100.0 + +RECORD_TITLE: 4_10: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_10: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_10: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H26N2O4P2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +110.0347334 933.602274577 2.41149810253 +137.0456324 5419.28781467 13.9980403197 +138.0660334 7880.52775066 20.3554321097 +156.0765984 38714.6178386 100.0 +161.0603304 1565.04423014 4.0425149918 +175.1187974 727.628845215 1.87946797835 +235.0827244 5694.4695638 14.7088357879 + +RECORD_TITLE: 4_11: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_11: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_11: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H20N6O2S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +128.9860924 992.243835447 17.4246929293 +156.9810074 1184.73291016 20.8049739644 +161.0603924 1565.04423014 27.483582318 +174.9915724 1486.68695068 26.1075581145 +235.0827864 5694.4695638 100.0 + +RECORD_TITLE: 4_12: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_12: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_12: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C6H15N5O5P +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +83.0603744 1864.35213216 0.941755945593 +86.0964254 4810.04223633 2.42973727789 +93.0447244 1250.13537598 0.631491445643 +105.0447244 1015.75085449 0.513094811841 +110.0236554 2448.12654623 1.23664284804 +110.0348884 933.602274577 0.471598405545 +110.0712734 197965.528212 100.0 +111.0552894 824.668609619 0.416571822917 +121.0396394 1162.95054626 0.587451035929 +137.0457874 5419.28781467 2.73749064477 +138.0661884 7880.52775066 3.98075757019 +150.0524324 919.167175293 0.464306681873 +156.0769094 38714.6178386 19.5562420328 +161.0600184 1565.04423014 0.790564016006 +166.0614154 2427.85441081 1.22640261299 +175.1189524 727.628845215 0.367553306774 +235.0828794 5694.4695638 2.87649552689 + +RECORD_TITLE: 4_13: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH146NO2PS +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +235.0829854 5694.4695638 100.0 + +RECORD_TITLE: 9_1: FTMS + p NSI d Full ms2 138.04@hcd40.00 [50.00-150.00]<#>9_1: FTMS + p NSI d Full ms2 138.04@hcd80.00 [50.00-150.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.049194336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H13N2O2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +120.0385584 26510.1155192 100.0 +121.0225744 1131.21687826 4.26711410382 + +RECORD_TITLE: 12_45: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_45: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H31O5P7 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +177.9989684 624.539642334 13.276377312 +222.0016864 4704.14200846 100.0 +224.0173364 523.004806519 11.1179638195 +233.0960034 356.621536255 7.58101127928 +240.0122514 360.467781067 7.66277421937 +259.0141574 527.621429443 11.2161033509 +277.0247224 787.013214111 16.7302180226 +307.0352874 2006.81152344 42.6605217238 + +RECORD_TITLE: 12_47: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_47: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_47: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H30N2O3P2S5 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 1.48124251242 +110.0793604 240.905975342 0.940306061863 +137.0456324 310.089518229 1.2103438003 +156.0765984 1264.3899231 4.93517650428 +177.9994114 624.539642334 2.43770795111 +186.0412624 311.495994568 1.2158335696 +194.0069024 1652.79308065 6.45119470588 +196.02888915 1119.2911377 4.36882580547 +199.0712889 412.669647217 1.61073535131 +222.0017244 4704.14200846 18.3612433861 +224.0173744 523.004806519 2.04139639648 +229.0244484 266.182261149 1.03896465566 +231.0435634 1878.90701294 7.33376435116 +232.0402174 240.709289551 0.939538356366 +233.0955984 426.534858704 1.66485415177 +239.0087984 25619.9534506 100.0 +240.0122894 360.467781067 1.40698062455 +277.0247604 787.013214111 3.07187605017 +307.0353254 2006.81152344 7.8330022235 + +RECORD_TITLE: 12_46: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_46: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_46: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C6H142N2OP3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +86.0964254 371.63130188 25.3549426089 +109.0760244 364.92791748 24.8975970466 +125.9977524 231.322723389 15.7822399405 +136.0760024 235.365745544 16.0580794464 +140.0134024 548.998168945 37.4559866071 +147.9821024 247.580780029 16.8914632243 +149.9977524 1465.71541341 100.0 +200.0747064 424.174110412 28.939731856 +233.0960144 356.621536255 24.3308853132 +240.0122624 360.467781067 24.5932994747 + +RECORD_TITLE: 12_41: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_41: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_41: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H30N5P4S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +186.0411934 311.495994568 1.92621770241 +194.0068334 1652.79308065 10.2204822723 +211.0143504 16171.3805339 100.0 +212.0169314 248.35995992 1.53579936728 +241.0309044 449.311477661 2.77843611879 + +RECORD_TITLE: 12_40: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_40: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_40: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C12H5N10O2P +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.216961029292 +123.0304494 2251.09712728 2.34903534866 +125.9977524 231.322723389 0.241386854261 +137.0457874 310.089518229 0.323580546899 +140.0132464 548.998168945 0.572883368547 +147.9821024 247.580780029 0.258352248283 +149.9977524 1465.71541341 1.52948412374 +165.9926674 587.422119141 0.612979025083 +168.0081614 682.549377441 0.712244973966 +169.0580834 596.368469238 0.622314602995 +174.9930014 8288.38403321 8.64898579512 +176.0008264 234.601882935 0.24480867982 +177.0084954 907.049053192 0.946511931048 +186.0410364 311.495994568 0.325048214641 +193.0034104 95830.7046577 100.0 +195.0190604 1151.08917236 1.20116947535 +196.0253864 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PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C19H15OP3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +200.0749394 424.174110412 100.0 +240.0123394 360.467781067 84.981089656 + +RECORD_TITLE: 12_48: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_48: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_48: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H25N4O3P5S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.811536537739 +76.0215474 379.493642171 1.48124251242 +105.0004784 396.980895996 1.54949889648 +122.0270274 4137.30795628 16.1487723398 +123.0266104 532.023727417 2.07659911812 +139.0327584 289.75042216 1.13095608358 +156.0770654 1264.3899231 4.93517650428 +177.9989684 624.539642334 2.43770795111 +179.0024594 422.887283325 1.65061690741 +185.0382384 330.458770752 1.28984922393 +194.0068334 1652.79308065 6.45119470588 +195.0255174 1516.69664001 5.91998202863 +196.0290084 1119.2911377 4.36882580547 +199.0711104 412.669647217 1.61073535131 +200.0746014 424.174110412 1.65563966083 +212.0173984 248.35995992 0.969400511985 +221.9948494 932.389709473 3.63931070863 +222.0017174 4704.14200846 18.3612433861 +223.0204324 6413.97005208 25.0350573995 +224.0173674 523.004806519 2.04139639648 +224.0200154 1011.77780151 3.94917892206 +224.0233874 3425.1203893 13.3689563329 +229.0244724 266.182261149 1.03896465566 +232.0402414 240.709289551 0.939538356366 +239.0088224 25619.9534506 100.0 +240.0123134 360.467781067 1.40698062455 +241.0309974 449.311477661 1.75375602664 +263.0091344 671.352722168 2.62042912554 +264.0169594 274.728988647 1.07232430838 +277.0247844 787.013214111 3.07187605017 +281.0196994 258.13458252 1.00755289434 +307.0353494 2006.81152344 7.8330022235 + +RECORD_TITLE: 5_22: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_22: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_22: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C7H22N2O2P4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 20.4448813698 +83.0603744 603.151855469 9.94847859298 +86.0964254 404.994552612 6.68004185082 +93.0447244 458.628860474 7.56469429577 +95.0603744 801.591166178 13.2215668156 +160.0313754 6062.75472005 100.0 +195.0364384 1140.4095459 18.810088789 + +RECORD_TITLE: 12_26: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_26: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_26: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH18N6O9P2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. +123.0304494 2251.09712728 1.02779836808 +124.0227074 796.784576416 0.363793226612 +137.0460994 320.305679321 0.146244091604 +169.0584024 596.368469238 0.272287913315 +179.9947174 230.910499573 0.105428340589 +186.0416674 311.495994568 0.142221795319 +195.0073334 319.455037435 0.145855708388 +197.0212664 464.43107605 0.212048381327 +220.9978314 219021.278608 100.0 +224.0195894 1011.77780151 0.461954111463 +232.0406224 240.709289551 0.109902239216 +233.0393984 530.847488403 0.242372563879 +235.0134814 866.191558837 0.395482833605 +239.0083964 25619.9534506 11.6974723248 +307.0349234 2006.81152344 0.916263267291 + +RECORD_TITLE: 12_24: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_24: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_24: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H33O2P5S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.216961029292 +105.0004784 396.980895996 0.414252297751 +110.0793604 240.905975342 0.251387043644 +156.0765984 1264.3899231 1.3193995887 +174.9928464 8288.38403321 8.64898579512 +176.0006714 234.601882935 0.24480867982 +177.0084964 907.049053192 0.946511931048 +177.9989684 624.539642334 0.651711416048 +193.0034114 95830.7046577 100.0 +195.0190614 1151.08917236 1.20116947535 +211.0139764 18398.1219075 19.1985668615 +212.0169314 248.35995992 0.259165327863 +222.0012814 4704.14200846 4.90880456871 +233.0955984 426.534858704 0.445092061283 +240.0118464 360.467781067 0.37615061097 +281.0192324 258.13458252 0.269365213834 +307.0348824 2006.81152344 2.09412163941 + +RECORD_TITLE: 12_22: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_22: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_22: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H24N2O11P4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +169.0584024 596.368469238 68.8494898333 +185.0377504 330.458770752 38.1507724684 +235.0134194 866.191558837 100.0 + +RECORD_TITLE: 5_17: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_17: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_17: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C12H13N5PS +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 18.3822729855 +83.0603744 603.151855469 8.94481342196 +86.0964254 404.994552612 6.00611716134 +93.0447244 458.628860474 6.80152029654 +95.0603744 801.591166178 11.8876918924 +110.0712734 2591.87412516 38.4378001205 +122.0712734 901.27532959 13.3660198371 +160.0310634 6743.0345052 100.0 + +RECORD_TITLE: 5_16: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_16: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_16: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C11H19NO2P3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd 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0.383756065511 +159.0276144 675396.262913 100.0 +160.0243624 1577.19441732 0.233521342051 +177.0254474 934.951171875 0.138430018526 +195.0360124 1140.4095459 0.168850437665 + +RECORD_TITLE: 3_7: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_7: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_7: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C6H23NO4PS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +70.0651254 813.814819336 2.25365957261 +86.0964254 5916.5789388 16.3845071947 +110.0236554 2863.59191895 7.93001207013 +137.0456324 5325.18063693 14.7467753513 +138.0660334 8148.97111005 22.5665671265 +156.0765984 36110.8141277 100.0 +161.0600184 1948.28767904 5.39530255993 +166.0609484 1700.64509583 4.70951745872 +171.0636884 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NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_53: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H10N7O13 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 6.07030584538 +124.0227074 796.784576416 23.262965556 +185.0377504 330.458770752 9.64809213084 +224.0234974 3425.1203893 100.0 +263.0092444 671.352722168 19.6008503603 +264.0170694 274.728988647 8.02100240053 +281.0198094 258.13458252 7.53651122239 +307.0354594 2006.81152344 58.5909776984 + +RECORD_TITLE: 12_50: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_50: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_50: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H24N6OS6 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 8.06722334249 +110.0793604 240.905975342 5.12114589459 +184.0031394 274.209452311 5.82910660047 +199.0715534 412.669647217 8.77247426787 +222.0017244 4704.14200846 100.0 +224.0173744 523.004806519 11.1179638195 +231.0436254 1878.90701294 39.9415453351 +233.0956604 426.534858704 9.06721901541 + +RECORD_TITLE: 12_51: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_51: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_51: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H19N8OP3S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 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[50.00-365.00]<#>12_1: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_1: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C9H12N4O9S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 3.34883264051 +76.0215474 379.493642171 6.11239672328 +86.0964254 371.63130188 5.98576023272 +105.0004784 396.980895996 6.39405897292 +109.0760244 364.92791748 5.8777907168 +110.0712734 717.586954752 11.5579700514 +122.0270274 4137.30795628 66.638448672 +123.0262984 532.023727417 8.56915565058 +124.0227074 796.784576416 12.8335837359 +130.0498704 971.771247862 15.6520445434 +136.0756904 235.365745544 3.7909694708 +137.0457874 310.089518229 4.99452413564 +139.0324464 289.75042216 4.66692806985 +140.0130904 548.998168945 8.84255817765 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424.174110412 21.1367188925 +224.0177284 523.004806519 26.0614811311 +232.0405714 240.709289551 11.9946136814 +240.0126434 257.438812256 12.8282506478 +247.0132754 885.521759033 44.1258059708 +249.0289254 1576.70782471 78.5678080026 +259.0132754 527.621429443 26.2915287898 +277.0238404 787.013214111 39.2170966191 +281.0187554 258.13458252 12.8629210818 +307.0344054 2006.81152344 100.0 + +RECORD_TITLE: 5_24: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_24: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_24: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H16N3O3S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 47.8234262312 +83.0603744 603.151855469 23.2708776099 +86.0964254 404.994552612 15.6255486592 +93.0447244 458.628860474 17.6948739918 +95.0603744 801.591166178 30.9270870215 +110.0712734 2591.87412516 100.0 +122.0712734 901.27532959 34.7731134332 +160.0249194 1454.36535645 56.1124995357 + +RECORD_TITLE: 3_6: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_6: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H23N4OP3S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +70.0651254 813.814819336 34.4137990154 +82.0525494 2364.79215495 100.0 +83.0603744 1929.60078939 81.5970564411 +85.0760244 944.649047852 39.9463879257 + +RECORD_TITLE: 3_8: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_8: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_8: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00] 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1700.64509583 0.865614214745 +235.0825674 5067.24690755 2.57918654725 + +RECORD_TITLE: 12_7: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_7: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_7: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C15H16NO3P2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 5.02537605129 +76.0215474 379.493642171 9.17247751874 +86.0964254 371.63130188 8.98244234674 +105.0004784 396.980895996 9.59514979767 +122.0270274 4137.30795628 100.0 +123.0264544 532.023727417 12.8591763784 +130.0498704 971.771247862 23.4880085827 +136.0756904 235.365745544 5.68886213043 +140.0130904 548.998168945 13.2694538271 +168.0080054 682.549377441 16.4974274251 +179.0021474 529.438934326 12.796701138 +184.0029204 274.209452311 6.62772641555 +194.0001584 438.198239645 10.5913856129 +195.0076714 319.455037435 7.72132606058 +196.0286964 1119.2911377 27.0536094853 +200.0749394 424.174110412 10.2524181157 +224.9923924 242.34072113 5.85744942583 +232.0470114 2737.69018555 66.1708099681 +233.0392349 530.847488403 12.8307463213 +240.0126514 257.438812256 6.22237491084 +277.0238484 787.013214111 19.0223503405 +281.0187634 258.13458252 6.23919189114 +307.0344134 2006.81152344 48.5052489359 + +RECORD_TITLE: 12_61: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_61: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_61: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H145O4P2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 39.7539909025 +105.0004784 396.980895996 75.9038714459 +224.0177284 523.004806519 100.0 +232.0405714 240.709289551 46.024297779 +240.0126434 257.438812256 49.2230298933 +240.0949294 309.857055664 59.2455464657 +264.0172894 274.728988647 52.5289605798 + +RECORD_TITLE: 12_60: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C11H14NO10S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 5.02537605129 +76.0215474 379.493642171 9.17247751874 +86.0964254 371.63130188 8.98244234674 +105.0004784 396.980895996 9.59514979767 +122.0270274 4137.30795628 100.0 +123.0262984 532.023727417 12.8591763784 +130.0498704 971.771247862 23.4880085827 +136.0756904 235.365745544 5.68886213043 +140.0130904 548.998168945 13.2694538271 +168.0080054 682.549377441 16.4974274251 +169.0580904 596.368469238 14.4144084883 +184.0029204 274.209452311 6.62772641555 +185.0377504 330.458770752 7.98728966381 +196.0247434 337.682826996 8.16189731498 +224.0196584 1011.77780151 24.4549792329 +264.0172524 274.728988647 6.64028376785 + +RECORD_TITLE: 12_27: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_27: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_27: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C16H2N9O2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.216961029292 +140.0130904 548.998168945 0.572883368547 +168.0080054 682.549377441 0.712244973966 +177.0083394 907.049053192 0.946511931048 +193.0032544 95830.7046577 100.0 +195.0189044 1151.08917236 1.20116947535 +196.0253864 337.682826996 0.352374354548 +223.0124764 272.505996704 0.284361883467 +224.0203014 1011.77780151 1.05579710086 +307.0349424 2006.81152344 2.09412163941 + +RECORD_TITLE: 5_12: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_12: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_12: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C16H10N4S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +70.0651254 1239.52301025 18.3822729855 +83.0603744 603.151855469 8.94481342196 +93.0447244 458.628860474 6.80152029654 +95.0603744 801.591166178 11.8876918924 +110.0712734 2591.87412516 38.4378001205 +122.0712734 901.27532959 13.3660198371 +160.0307514 6743.0345052 100.0 + +RECORD_TITLE: 12_21: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C12H13N6OPS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 4.57862039996 +86.0964254 371.63130188 4.48376065094 +109.0760244 364.92791748 4.40288379518 +110.0712734 717.586954752 8.65774259346 +123.0264544 532.023727417 6.41890777847 +123.0304494 2251.09712728 27.1596624657 +125.9977524 231.322723389 2.79092670492 +136.0758464 235.365745544 2.83970608265 +137.0458394 310.089518229 3.74125422986 +139.0326024 289.75042216 3.49586144898 +140.0132464 548.998168945 6.62370573981 +147.9821024 247.580780029 2.98708142669 +149.9977524 1465.71541341 17.6839708143 +174.9930014 8288.38403321 100.0 +176.0008264 234.601882935 2.83049002067 +177.0084954 907.049053192 10.9436175925 +179.0024434 422.887283325 5.10216806594 +186.0411924 311.495994568 3.75822347662 +194.0005324 438.198239645 5.28689594846 +196.0252314 337.682826996 4.07416965289 +196.0289144 1119.2911377 13.5043349007 +197.0218234 367.898071289 4.43871893261 +212.0167744 215.332168579 2.59799941359 +222.0011244 4704.14200846 56.7558403377 +223.0201824 6413.97005208 77.3850490805 +224.0199904 1011.77780151 12.2071781116 +231.0430254 1878.90701294 22.6691596988 +233.0950604 496.448181152 5.98968603727 +241.0307474 449.311477661 5.42097803216 + +RECORD_TITLE: 6_4: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H6N10O3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +84.0443904 529.194803874 60.024194767 +95.0603744 849.053141276 96.3042923823 +159.0261154 881.635823568 100.0 + +RECORD_TITLE: 6_5: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C9H12N3O8 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 0.189279956344 +84.0443904 529.194803874 0.0766600502682 +84.0807754 448.410766602 0.0649575386169 +86.0964254 461.979431152 0.0669231182085 +95.0603744 849.053141276 0.122995267554 +110.0712734 2479.54288737 0.359190757348 +122.0712734 863.803812663 0.125132074646 +159.0274584 690313.666665 100.0 + +RECORD_TITLE: 6_6: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C2H143N2O2P2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +160.0306744 7667.22184245 100.0 + +RECORD_TITLE: 6_7: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H137N6S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +160.0306744 7667.22184245 100.0 + +RECORD_TITLE: 12_4: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_4: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_4: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C13H16N4P4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +86.0964254 371.63130188 36.7305253511 +109.0760244 364.92791748 36.0679901195 +110.0712734 717.586954752 70.9233740532 +200.0749394 424.174110412 41.923642699 +224.0197034 1011.77780151 100.0 +233.0393564 530.847488403 52.4668052225 +233.0950604 496.448181152 49.0669176978 +240.0126514 257.438812256 25.4442044362 + +RECORD_TITLE: 12_5: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H137N7OS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 89.4664791781 +110.0793604 240.905975342 56.794125202 +200.0746634 424.174110412 100.0 + +RECORD_TITLE: 6_2: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_2: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H17N7O2PS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 100.0 +84.0443904 529.194803874 40.5008812074 +195.0879644 589.808929443 45.13986383 + +RECORD_TITLE: 6_3: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C5H23O7PS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +159.0273034 1103430.95833 100.0 + +RECORD_TITLE: 12_8: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_8: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_8: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H20N9O3P2S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +123.0304494 2251.09712728 13.9202532682 +179.9947104 230.910499573 1.4278960234 +186.0414269 311.495994568 1.92621770241 +197.0212594 464.43107605 2.87193214628 +211.0143504 16171.3805339 100.0 +224.0178414 523.004806519 3.23413826929 +232.0406154 240.709289551 1.48848942764 +233.0389244 530.847488403 3.28263556281 +240.0127564 257.438812256 1.59194084708 + +RECORD_TITLE: 12_9: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: CH26N2O8P2S3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. +110.0793604 240.905975342 12.0044145914 +137.0456324 310.089518229 15.4518505902 +169.0584024 596.368469238 29.717213713 +177.9994114 624.539642334 31.1209914354 +179.9947174 230.910499573 11.5063371361 +186.0416674 311.495994568 15.5219357139 +197.0212664 464.43107605 23.142735161 +199.0714914 412.669647217 20.5634481563 +223.0130144 272.505996704 13.5790528169 +231.0435634 1878.90701294 93.6264811615 +232.0406224 240.709289551 11.9946136814 +233.0389314 530.847488403 26.4522842431 +307.0344564 2006.81152344 100.0 + +RECORD_TITLE: 6_8: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_8: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C15H16O2P2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +160.0307514 6408.85164388 100.0 + +RECORD_TITLE: 10_1: FTMS + p NSI d Full ms2 138.05@hcd40.00 [50.00-150.00]<#>10_1: FTMS + p NSI d Full ms2 138.05@hcd80.00 [50.00-150.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.049163818 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H13N2O2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +120.0385584 24575.8675232 100.0 +121.0225744 968.931233724 3.94261253569 + +RECORD_TITLE: 7_1: FTMS + p NSI d Full ms2 138.03@hcd40.00 [50.00-150.00]<#>7_1: FTMS + p NSI d Full ms2 138.03@hcd80.00 [50.00-150.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 138.049194336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H13N2O2S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +120.0385584 20355.4366354 100.0 + +RECORD_TITLE: 6_23: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_23: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_23: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H16N3O3S2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 52.6962212896 +84.0443904 529.194803874 21.3424339853 +84.0807754 448.410766602 18.0844126103 +86.0964254 461.979431152 18.6316370451 +95.0603744 849.053141276 34.2423252931 +110.0712734 2479.54288737 100.0 +122.0712734 863.803812663 34.8372200805 +159.0262984 881.635823568 35.5563853345 +160.0249194 1351.09112549 54.4895243543 + +RECORD_TITLE: 6_22: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_22: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H16N6P2S +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 52.6962212896 +84.0807754 448.410766602 18.0844126103 +86.0964254 461.979431152 18.6316370451 +95.0603744 849.053141276 34.2423252931 +110.0712734 2479.54288737 100.0 +122.0712734 863.803812663 34.8372200805 + +RECORD_TITLE: 6_21: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C7H22N2O2P4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +70.0651254 1306.6254069 100.0 +84.0443904 529.194803874 40.5008812074 +84.0807754 448.410766602 34.3182341499 +86.0964254 461.979431152 35.3566851457 +95.0603744 849.053141276 64.9806085809 +195.0364384 1296.77543132 99.2461515345 + +RECORD_TITLE: 6_20: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C6H27O2PS4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. +195.0364144 1296.77543132 100.0 + +RECORD_TITLE: 12_18: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C10H24O3S5 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 0.811536537739 +105.0004784 396.980895996 1.54949889648 +110.0793604 240.905975342 0.940306061863 +123.0262984 532.023727417 2.07659911812 +186.0412624 311.495994568 1.2158335696 +194.0065904 1652.79308065 6.45119470588 +196.0289844 1119.2911377 4.36882580547 +229.0241364 266.182261149 1.03896465566 +232.0408674 240.709289551 0.939538356366 +239.0084864 25619.9534506 100.0 +263.0084864 671.352722168 2.62042912554 +277.0241364 787.013214111 3.07187605017 +281.0190514 258.13458252 1.00755289434 +307.0347014 2006.81152344 7.8330022235 + +RECORD_TITLE: 12_19: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: H146NO6PS2 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. +232.0408834 240.709289551 45.3443399111 +233.0391924 530.847488403 100.0 + +RECORD_TITLE: 12_12: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C3H15N8O6P3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: 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63.3449584613 +249.0290624 1576.70782471 46.0336468649 +259.0134124 527.621429443 15.4044637698 +263.0083274 671.352722168 19.6008503603 +277.0239774 787.013214111 22.9776803341 +281.0188924 258.13458252 7.53651122239 +307.0345424 2006.81152344 58.5909776984 + +RECORD_TITLE: 12_13: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C4H21NO11P3 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. +71.0127564 207.915283203 7.59455121331 +169.0580904 596.368469238 21.7836361611 +179.0024594 422.887283325 15.4468641323 +179.9947174 230.910499573 8.43450076244 +185.0377504 330.458770752 12.0707146666 +186.0416674 311.495994568 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[50.00-365.00]<#>12_16: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C9H19N5P5 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +86.0964254 371.63130188 36.7305253511 +109.0760244 364.92791748 36.0679901195 +110.0712734 717.586954752 70.9233740532 +224.0198594 1011.77780151 100.0 +233.0395124 530.847488403 52.4668052225 +233.0953724 426.534858704 42.1569694519 + +RECORD_TITLE: 12_17: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_17: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C14H136OP +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00 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+130.0498704 971.771247862 0.443688053525 +136.0760024 235.365745544 0.107462501835 +137.0458394 310.089518229 0.141579631075 +139.0327584 289.75042216 0.132293274882 +140.0134024 548.998168945 0.250659740658 +156.0770654 1264.3899231 0.577290905767 +169.0582464 596.368469238 0.272287913315 +179.0025214 422.887283325 0.193080455932 +179.9947794 230.910499573 0.105428340589 +185.0382384 330.458770752 0.150879756 +195.0073334 319.455037435 0.145855708388 +196.0247434 337.682826996 0.154178091344 +197.0213284 464.43107605 0.212048381327 +199.0716464 412.669647217 0.188415321944 +200.0751374 336.69682312 0.153727905005 +220.9978314 219021.278608 100.0 +223.0131694 272.505996704 0.124419873008 +224.0196584 1011.77780151 0.461954111463 +224.9924344 242.34072113 0.110647112769 +225.0162434 2299.60510254 1.04994597655 +231.0437184 1878.90701294 0.85786505534 +232.0403104 240.709289551 0.109902239216 +233.0390864 530.847488403 0.242372563879 +235.0134814 866.191558837 0.395482833605 +239.0083964 25619.9534506 11.6974723248 +247.0134814 2169.64108785 0.990607443093 +249.0291314 1576.70782471 0.719887964644 +259.0134814 527.621429443 0.240899620711 +263.0083964 671.352722168 0.30652397175 +277.0240464 787.013214111 0.359331850819 +281.0189614 258.13458252 0.117858220973 +307.0346114 2006.81152344 0.916263267291 + +RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00] +AC$MASS_SPECTROMETRY: ION_MODE NA +MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +CH$FORMULA: C8H24N3P2S4 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. +76.0215474 379.493642171 4.57862039996 +86.0964254 371.63130188 4.48376065094 +109.0760244 364.92791748 4.40288379518 +110.0712734 717.586954752 8.65774259346 +123.0264544 532.023727417 6.41890777847 +137.0456324 310.089518229 3.74125422986 +139.0326024 289.75042216 3.49586144898 +174.9928464 8288.38403321 100.0 +176.0006714 234.601882935 2.83049002067 +177.0084964 907.049053192 10.9436175925 +184.0031394 274.209452311 3.30835843528 +186.0411934 311.495994568 3.75822347662 +194.0002214 438.198239645 5.28689594846 +194.0065214 1652.79308065 19.9410774649 +195.0078904 319.455037435 3.85424994975 +196.0252314 337.682826996 4.07416965289 +196.0286034 720.052612305 8.6874909442 +233.0394884 530.847488403 6.404716363 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/dup_check.txt Mon Jun 03 11:20:55 2019 -0400 @@ -0,0 +1,149 @@ +ACCESSION: FU000001 +RECORD_TITLE: 1111111111111111 +DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) +AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University +LICENSE: CC BY-SA +CH$NAME: 3-Man2GlcNAc +CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac +CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type +CH$FORMULA: C20H35NO16 +CH$EXACT_MASS: 545.19558 +CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1 +CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +CH$LINK: CHEMSPIDER 24606097 +CH$LINK: KEGG G00319 +AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V +AC$MASS_SPECTROMETRY: DATAFORMAT Centroid +AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr +AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C +AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) +AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C +AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) +AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C +AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. +AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min +AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V +AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O +MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 +MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 +MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) +MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 370.8 3.277e5 366 + 371.4 3.036e4 34 + 532.0 5.812e4 65 + 532.6 2.982e5 333 + 533.3 5.196e4 58 + 694.1 4.564e5 510 + 694.8 8.939e5 999 + 695.4 5.537e4 62 + +ACCESSION: FU000001 +RECORD_TITLE: 222222222222222222 +DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) +AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University +LICENSE: CC BY-SA +CH$NAME: 3-Man2GlcNAc +CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac +CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type +CH$FORMULA: C20H35NO16 +CH$EXACT_MASS: 545.19558 +CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1 +CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +CH$LINK: CHEMSPIDER 24606097 +CH$LINK: KEGG G00319 +AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V +AC$MASS_SPECTROMETRY: DATAFORMAT Centroid +AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr +AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C +AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) +AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C +AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) +AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C +AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. +AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min +AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V +AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O +MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 +MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 +MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) +MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 370.8 3.277e5 366 + 371.4 3.036e4 34 + 532.0 5.812e4 65 + 532.6 2.982e5 333 + 533.3 5.196e4 58 + 694.1 4.564e5 510 + 694.8 8.939e5 999 + 695.4 5.537e4 62 + +ACCESSION: FU000001 +RECORD_TITLE: 33333333333333333 +DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) +AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University +LICENSE: CC BY-SA +CH$NAME: 3-Man2GlcNAc +CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac +CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type +CH$FORMULA: C20H35NO16 +CH$EXACT_MASS: 545.19558 +CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1 +CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +CH$LINK: CHEMSPIDER 24606097 +CH$LINK: KEGG G00319 +AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V +AC$MASS_SPECTROMETRY: DATAFORMAT Centroid +AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr +AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C +AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) +AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C +AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) +AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C +AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. +AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min +AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V +AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O +MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 +MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 +MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) +MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 370.8 3.277e5 366 + 371.4 3.036e4 34 + 532.0 5.812e4 65 + 532.6 2.982e5 333 + 533.3 5.196e4 58 + 694.1 4.564e5 510 + 694.8 8.939e5 999 + 695.4 5.537e4 62
--- a/test-data/metfrag_massbank.tabular Fri May 31 04:41:09 2019 -0400 +++ b/test-data/metfrag_massbank.tabular Mon Jun 03 11:20:55 2019 -0400 @@ -1,3 +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:86.0606 | 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" "3" "1.8174820466743082" "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 Fri May 31 04:41:09 2019 -0400 +++ b/test-data/metfrag_msp.tabular Mon Jun 03 11:20:55 2019 -0400 @@ -1,3 +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:86.0606 | 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" "3" "1.8174820466743082" "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 Fri May 31 04:41:09 2019 -0400 +++ b/test-data/winter_pos.tabular Mon Jun 03 11:20:55 2019 -0400 @@ -1,234 +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_17272:2" "2_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_17272:2" "2_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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