ACCESSION: MSBNK-LCSB-LU126253
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 2583
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2581
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.668 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 276.0308
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13306942.57056
MS$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$SPLASH: splash10-0a4i-0900000000-f429300569c0ddf62c7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.59
57.9757 CNS- 1 57.9757 -0.14
65.0145 C3HN2- 1 65.0145 0.39
66.0098 C2N3- 1 66.0098 0.31
69.0094 C2HN2O- 1 69.0094 -0.78
73.9707 CNOS- 1 73.9706 0.57
79.0176 C3HN3- 1 79.0176 0.17
81.9757 C3NS- 1 81.9757 0.41
82.0411 C3H4N3- 1 82.0411 0.57
90.0097 C4N3- 1 90.0098 -0.44
92.0254 C4H2N3- 2 92.0254 -0.22
93.0207 C3HN4- 2 93.0207 -0.06
94.0048 C3N3O- 2 94.0047 1.42
96.9867 C3HN2S- 1 96.9866 0.68
97.9945 C3H2N2S- 1 97.9944 0.44
106.0284 C4H2N4- 2 106.0285 -1.17
107.0126 C4HN3O- 2 107.0125 0.62
108.9865 C4HN2S- 1 108.9866 -1.28
109.9817 C3N3S- 2 109.9818 -1.14
111.0023 C4H3N2S- 1 111.0022 0.11
112.0102 C4H4N2S- 1 112.0101 1.03
112.0153 C3H2N3O2- 2 112.0152 0.4
112.9814 C3HN2OS- 1 112.9815 -1.1
113.9893 C3H2N2OS- 2 113.9893 -0.32
117.0207 C5HN4- 2 117.0207 0.14
118.0283 C5H2N4- 2 118.0285 -1.9
118.0411 C6H4N3- 2 118.0411 0.14
119.0363 C5H3N4- 2 119.0363 -0.45
121.0155 C4HN4O- 2 121.0156 -1
123.9974 C4H2N3S- 2 123.9975 -0.39
124.0101 C5H4N2S- 1 124.0101 0.08
124.9817 C4HN2OS- 1 124.9815 1.4
125.0178 C5H5N2S- 1 125.0179 -0.75
126.9844 C3HN3OS- 2 126.9846 -1.14
128.0051 C4H4N2OS- 2 128.005 1.14
131.0237 C5HN5- 2 131.0237 0.01
132.0442 C6H4N4- 2 132.0441 0.13
133.0154 C5HN4O- 2 133.0156 -1.05
134.0235 C5H2N4O- 4 134.0234 0.35
135.9975 C5H2N3S- 2 135.9975 0.19
136.0151 C5H2N3O2- 2 136.0152 -1.36
138.9846 C4HN3OS- 2 138.9846 -0.01
139.9925 C4H2N3OS- 3 139.9924 0.56
142.9794 C3HN3O2S- 1 142.9795 -0.94
143.0365 C7H3N4- 2 143.0363 1.2
143.9873 C3H2N3O2S- 2 143.9873 0.04
144.0315 C6H2N5- 2 144.0316 -0.47
145.0518 C7H5N4- 1 145.052 -0.89
147.9972 C6H2N3S- 2 147.9975 -1.77
148.9924 C5HN4S- 2 148.9927 -2.13
150.0005 C5H2N4S- 2 150.0006 -0.37
150.0421 C5H4N5O- 2 150.0421 -0.08
151.0083 C5H3N4S- 2 151.0084 -0.55
151.9923 C5H2N3OS- 3 151.9924 -0.49
157.0393 C7H3N5- 2 157.0394 -0.69
158.0029 C4H4N3O2S- 2 158.003 -0.2
163.0085 C6H3N4S- 2 163.0084 0.37
164.0339 C6H4N4O2- 3 164.034 -0.44
170.0473 C8H4N5- 1 170.0472 0.57
172.0264 C7H2N5O- 2 172.0265 -0.51
173.0456 C6H3N7- 2 173.0455 0.11
175.0083 C7H3N4S- 2 175.0084 -0.43
176.0161 C7H4N4S- 2 176.0162 -0.41
183.0426 C8H3N6- 1 183.0425 0.84
184.0375 C7H2N7- 2 184.0377 -1.04
189.0113 C7H3N5S- 2 189.0115 -0.96
197.0583 C9H5N6- 1 197.0581 0.68
202.0194 C8H4N5S- 1 202.0193 0.64
203.027 C8H5N5S- 1 203.0271 -0.32
214.0068 C8H2N6S- 1 214.0067 0.48
215.0144 C8H3N6S- 1 215.0145 -0.71
229.0301 C9H5N6S- 1 229.0302 -0.2
230.0379 C9H6N6S- 1 230.038 -0.52
276.0308 C9H6N7O2S- 1 276.0309 -0.35
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
55.0301 9904.9 4
57.9757 79391 39
65.0145 6696.1 3
66.0098 27763.4 13
69.0094 8176.2 4
73.9707 14321.9 7
79.0176 7009 3
81.9757 35631.8 17
82.0411 2860.1 1
90.0097 27816.9 13
92.0254 9512.4 4
93.0207 5881.6 2
94.0048 7219 3
96.9867 10779.1 5
97.9945 18560.7 9
106.0284 7001.3 3
107.0126 45492 22
108.9865 7788.2 3
109.9817 8075.5 4
111.0023 41597.6 20
112.0102 4578.2 2
112.0153 10096 5
112.9814 10449.4 5
113.9893 4777 2
117.0207 385048.4 190
118.0283 6501 3
118.0411 4676.1 2
119.0363 5479.4 2
121.0155 2622.1 1
123.9974 67528 33
124.0101 7672.8 3
124.9817 2876 1
125.0178 3125.5 1
126.9844 14881.6 7
128.0051 18888.5 9
131.0237 5435.3 2
132.0442 53824.4 26
133.0154 3307.5 1
134.0235 241568.6 119
135.9975 26520.4 13
136.0151 11210.4 5
138.9846 42423.9 21
139.9925 7047.7 3
142.9794 8349.5 4
143.0365 4738 2
143.9873 50626.4 25
144.0315 66823 33
145.0518 6854.8 3
147.9972 6315.2 3
148.9924 3877.9 1
150.0005 9140 4
150.0421 6987 3
151.0083 35777.4 17
151.9923 10813.3 5
157.0393 4323.4 2
158.0029 2015623.9 999
163.0085 6881.9 3
164.0339 11548.9 5
170.0473 17146.3 8
172.0264 2417.1 1
173.0456 4334.6 2
175.0083 2439.9 1
176.0161 9328.8 4
183.0426 12039.7 5
184.0375 5231 2
189.0113 2811 1
197.0583 11793 5
202.0194 8547 4
203.027 7720.9 3
214.0068 10363.7 5
215.0144 21707.2 10
229.0301 44823.9 22
230.0379 16415.1 8
276.0308 53267.8 26
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