ACCESSION: MSBNK-LCSB-LU126203
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1262
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5605
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5603
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Azathioprine
CH$NAME: 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H7N7O2S
CH$EXACT_MASS: 277.0382
CH$SMILES: CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
CH$LINK: CAS
446-86-6
CH$LINK: CHEBI
2948
CH$LINK: KEGG
D00238
CH$LINK: PUBCHEM
CID:2265
CH$LINK: INCHIKEY
LMEKQMALGUDUQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2178
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.727 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5232611
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00lv-4930000000-c2db7111229f4a86bb80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9746 CNS+ 1 57.9746 -0.14
58.0288 C2H4NO+ 1 58.0287 0.43
58.9824 CHNS+ 1 58.9824 -0.99
67.0291 C3H3N2+ 1 67.0291 -0.19
69.0083 C2HN2O+ 1 69.0083 -0.31
69.0447 C3H5N2+ 1 69.0447 -0.65
72.9855 CHN2S+ 1 72.9855 0.2
72.9981 C2H3NS+ 1 72.9981 -0.25
74.0058 C2H4NS+ 1 74.0059 -0.68
81.0322 C3H3N3+ 1 81.0321 0.14
81.0447 C4H5N2+ 1 81.0447 0.3
84.9855 C2HN2S+ 1 84.9855 0.14
85.9695 C2NOS+ 1 85.9695 -0.58
86.0058 C3H4NS+ 1 86.0059 -1.39
90.0008 C2H4NOS+ 1 90.0008 0.12
100.9804 C2HN2OS+ 1 100.9804 0.12
108.043 C4H4N4+ 2 108.043 -0.29
109.0269 C4H3N3O+ 3 109.0271 -1.11
112.0088 C4H4N2S+ 1 112.009 -1.89
113.0168 C4H5N2S+ 1 113.0168 -0.21
119.0352 C5H3N4+ 2 119.0352 -0.21
120.043 C5H4N4+ 2 120.043 -0.56
121.0508 C5H5N4+ 2 121.0509 -0.2
134.0587 C6H6N4+ 2 134.0587 0.28
136.038 C5H4N4O+ 4 136.038 0.38
137.0459 C5H5N4O+ 4 137.0458 1.18
142.007 C4H4N3OS+ 4 142.007 0.36
145.0508 C7H5N4+ 2 145.0509 -0.27
146.0461 C6H4N5+ 2 146.0461 -0.12
147.0537 C6H5N5+ 2 147.0539 -1.66
147.0669 C7H7N4+ 1 147.0665 2.58
152.0151 C5H4N4S+ 2 152.0151 0.18
152.0326 C5H4N4O2+ 2 152.0329 -1.91
153.023 C5H5N4S+ 2 153.0229 0.69
158.0588 C8H6N4+ 1 158.0587 0.38
159.054 C7H5N5+ 2 159.0539 0.22
160.0618 C7H6N5+ 2 160.0618 0.43
164.0151 C6H4N4S+ 2 164.0151 -0.09
165.023 C6H5N4S+ 2 165.0229 0.12
172.0618 C8H6N5+ 1 172.0618 -0.03
173.0697 C8H7N5+ 1 173.0696 0.69
174.0775 C8H8N5+ 1 174.0774 0.61
176.0148 C7H4N4S+ 2 176.0151 -1.73
177.023 C7H5N4S+ 2 177.0229 0.19
178.0309 C7H6N4S+ 2 178.0308 0.64
182.0259 C6H6N4OS+ 3 182.0257 0.99
187.0726 C8H7N6+ 1 187.0727 -0.36
188.0145 C8H4N4S+ 1 188.0151 -3.46
190.0179 C7H4N5S+ 2 190.0182 -1.76
191.0261 C7H5N5S+ 2 191.026 0.51
199.0727 C9H7N6+ 1 199.0727 0.14
200.0805 C9H8N6+ 1 200.0805 -0.21
204.0339 C8H6N5S+ 1 204.0338 0.32
205.0417 C8H7N5S+ 1 205.0417 0.35
214.0416 C6H8N5O2S+ 1 214.0393 10.42
215.0262 C9H5N5S+ 1 215.026 0.73
231.0448 C9H7N6S+ 1 231.0447 0.25
232.0526 C9H8N6S+ 1 232.0526 0.27
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
57.9746 55277.8 115
58.0288 16331.5 34
58.9824 2138.5 4
67.0291 240799.5 502
69.0083 15064.5 31
69.0447 31538.8 65
72.9855 3788.7 7
72.9981 26243.6 54
74.0058 73275.8 152
81.0322 9993 20
81.0447 68431.6 142
84.9855 429814.9 896
85.9695 7247.8 15
86.0058 10079 21
90.0008 6908.4 14
100.9804 30655.2 63
108.043 5329.5 11
109.0269 2324.8 4
112.0088 10280.6 21
113.0168 91645.6 191
119.0352 25162.6 52
120.043 19537.2 40
121.0508 30710 64
134.0587 7944.5 16
136.038 44293.1 92
137.0459 14013.1 29
142.007 478702.8 999
145.0508 2611.1 5
146.0461 10498.2 21
147.0537 4327.3 9
147.0669 2178.2 4
152.0151 102428.3 213
152.0326 14054.8 29
153.023 8239.8 17
158.0588 4627.8 9
159.054 12035.7 25
160.0618 14035.2 29
164.0151 115326.9 240
165.023 182478.8 380
172.0618 50500.4 105
173.0697 9654.2 20
174.0775 50287.1 104
176.0148 3843.6 8
177.023 55252.8 115
178.0309 3703.3 7
182.0259 3208.4 6
187.0726 4290.2 8
188.0145 3243.3 6
190.0179 5241.7 10
191.0261 27219.1 56
199.0727 372150.2 776
200.0805 10171.9 21
204.0339 70291.4 146
205.0417 360056.2 751
214.0416 2778.5 5
215.0262 20911.2 43
231.0448 138571.8 289
232.0526 168504.9 351
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