ACCESSION: MSBNK-LCSB-LU126204
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 60; 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 5624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5622
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 4400378.875
MS$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$SPLASH: splash10-0gir-5920000000-58fdc47f350f89b8fb12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0213 C2H2N2+ 1 54.0212 0.53
54.0338 C3H4N+ 1 54.0338 -0.02
57.9746 CNS+ 1 57.9746 0.06
58.0287 C2H4NO+ 1 58.0287 0.16
58.9824 CHNS+ 1 58.9824 -0.47
59.9902 CH2NS+ 1 59.9902 -0.09
67.0291 C3H3N2+ 1 67.0291 -0.19
69.0083 C2HN2O+ 1 69.0083 -0.76
69.0447 C3H5N2+ 1 69.0447 0.23
71.9902 C2H2NS+ 1 71.9902 -0.2
72.9855 CHN2S+ 1 72.9855 0.41
72.998 C2H3NS+ 1 72.9981 -0.46
74.0059 C2H4NS+ 1 74.0059 -0.47
81.0322 C3H3N3+ 1 81.0321 0.62
81.0447 C4H5N2+ 1 81.0447 0.11
84.9855 C2HN2S+ 1 84.9855 0.14
85.9696 C2NOS+ 1 85.9695 0.58
86.0059 C3H4NS+ 1 86.0059 0.03
90.0009 C2H4NOS+ 1 90.0008 0.88
92.0244 C4H2N3+ 2 92.0243 1.03
94.0399 C4H4N3+ 1 94.04 -1.22
100.9805 C2HN2OS+ 1 100.9804 0.57
106.0403 C5H4N3+ 2 106.04 2.97
108.043 C4H4N4+ 2 108.043 -0.37
109.0271 C4H3N3O+ 3 109.0271 0.36
112.0092 C4H4N2S+ 1 112.009 1.66
113.0168 C4H5N2S+ 1 113.0168 -0.01
119.0353 C5H3N4+ 2 119.0352 0.24
120.043 C5H4N4+ 2 120.043 -0.11
121.0509 C5H5N4+ 2 121.0509 0.43
124.0508 C5H6N3O+ 4 124.0505 1.9
125.0042 C4H3N3S+ 2 125.0042 0.01
133.0511 C6H5N4+ 2 133.0509 1.87
134.0588 C6H6N4+ 2 134.0587 0.4
135.0301 C5H3N4O+ 3 135.0301 -0.2
135.9967 C5H2N3S+ 2 135.9964 2.09
136.038 C5H4N4O+ 4 136.038 0.61
137.0045 C5H3N3S+ 2 137.0042 1.87
137.0458 C5H5N4O+ 4 137.0458 0.07
138.0122 C5H4N3S+ 2 138.012 0.88
142.007 C4H4N3OS+ 4 142.007 0.46
145.0508 C7H5N4+ 2 145.0509 -0.37
146.046 C6H4N5+ 2 146.0461 -0.85
147.054 C6H5N5+ 2 147.0539 0.11
147.0666 C7H7N4+ 1 147.0665 0.29
148.0616 C6H6N5+ 2 148.0618 -0.9
152.0152 C5H4N4S+ 2 152.0151 0.28
152.033 C5H4N4O2+ 3 152.0329 0.6
153.0229 C5H5N4S+ 2 153.0229 -0.3
158.0587 C8H6N4+ 1 158.0587 -0.2
159.0542 C7H5N5+ 2 159.0539 1.57
160.0619 C7H6N5+ 2 160.0618 0.53
164.0151 C6H4N4S+ 2 164.0151 0.1
165.023 C6H5N4S+ 2 165.0229 0.3
172.0618 C8H6N5+ 1 172.0618 -0.12
173.0698 C8H7N5+ 1 173.0696 1.31
174.0776 C8H8N5+ 1 174.0774 0.79
176.0152 C7H4N4S+ 2 176.0151 0.61
177.023 C7H5N4S+ 2 177.0229 0.37
178.0309 C7H6N4S+ 2 178.0308 0.47
181.018 C6H5N4OS+ 3 181.0179 0.89
182.026 C6H6N4OS+ 3 182.0257 1.99
187.0727 C8H7N6+ 1 187.0727 0.13
188.015 C8H4N4S+ 1 188.0151 -0.37
190.0182 C7H4N5S+ 2 190.0182 0.01
191.0258 C7H5N5S+ 2 191.026 -1.32
198.065 C9H6N6+ 1 198.0648 0.66
199.0727 C9H7N6+ 1 199.0727 0.37
200.0803 C9H8N6+ 1 200.0805 -0.98
204.034 C8H6N5S+ 1 204.0338 0.55
205.0418 C8H7N5S+ 1 205.0417 0.57
214.0421 C6H8N5O2S+ 1 214.0393 12.92
215.0261 C9H5N5S+ 1 215.026 0.31
217.0292 C8H5N6S+ 1 217.0291 0.72
231.0448 C9H7N6S+ 1 231.0447 0.31
232.0525 C9H8N6S+ 1 232.0526 -0.45
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
54.0213 5934.5 19
54.0338 6078.5 19
57.9746 80471.6 258
58.0287 11445 36
58.9824 2138.4 6
59.9902 3206.2 10
67.0291 266091.2 853
69.0083 29766.5 95
69.0447 33077.2 106
71.9902 2320.1 7
72.9855 2302.1 7
72.998 28448.2 91
74.0059 134354.1 431
81.0322 17100.5 54
81.0447 108347.9 347
84.9855 311279.9 999
85.9696 6578.3 21
86.0059 27204.1 87
90.0009 5960.7 19
92.0244 6163.5 19
94.0399 3980.5 12
100.9805 18769.6 60
106.0403 3252.2 10
108.043 19518 62
109.0271 4705.1 15
112.0092 4621 14
113.0168 106826.8 342
119.0353 101574.9 325
120.043 28202.6 90
121.0509 28912.3 92
124.0508 8144.5 26
125.0042 6756.9 21
133.0511 4184.8 13
134.0588 17733.3 56
135.0301 2970.3 9
135.9967 3843.4 12
136.038 32224.3 103
137.0045 4125.1 13
137.0458 21463.6 68
138.0122 2780 8
142.007 105615.9 338
145.0508 15927.3 51
146.046 27563 88
147.054 3513.3 11
147.0666 8155.8 26
148.0616 2437.9 7
152.0152 135837.1 435
152.033 12809.7 41
153.0229 17187.2 55
158.0587 16378.1 52
159.0542 23337.8 74
160.0619 15441 49
164.0151 187253.9 600
165.023 154112.4 494
172.0618 119599.7 383
173.0698 4291 13
174.0776 46338.2 148
176.0152 11939.2 38
177.023 78748.5 252
178.0309 4564.8 14
181.018 2973.2 9
182.026 3826.1 12
187.0727 7268.1 23
188.015 4580.3 14
190.0182 9040.6 29
191.0258 11572.5 37
198.065 3707 11
199.0727 207879.8 667
200.0803 5433.2 17
204.034 159915.6 513
205.0418 146410.2 469
214.0421 4449 14
215.0261 6705.8 21
217.0292 2128.6 6
231.0448 98642.4 316
232.0525 12555.5 40
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