ACCESSION: MSBNK-LCSB-LU126254
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 2587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2585
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.668 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14767538.54785
MS$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$SPLASH: splash10-0a4i-1900000000-8b1e3a34ae7803df70ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.84
56.9803 C2HS- 1 56.9804 -1.67
57.9757 CNS- 1 57.9757 -0.67
61.9707 NOS- 1 61.9706 1.46
63.9625 O2S- 1 63.9624 1.19
65.0145 C3HN2- 1 65.0145 0.27
66.0098 C2N3- 1 66.0098 -0.27
67.0303 C3H3N2- 1 67.0302 1.61
69.0095 C2HN2O- 1 69.0094 0.22
69.9758 C2NS- 1 69.9757 1.65
70.9835 C2HNS- 1 70.9835 -0.46
73.9706 CNOS- 1 73.9706 0.26
79.0177 C3HN3- 1 79.0176 0.85
81.9757 C3NS- 1 81.9757 0.31
82.0411 C3H4N3- 1 82.0411 0.39
85.9705 C2NOS- 1 85.9706 -1.11
90.0098 C4N3- 2 90.0098 0.15
92.0253 C4H2N3- 1 92.0254 -0.88
93.0207 C3HN4- 2 93.0207 0.27
94.0047 C3N3O- 2 94.0047 -0.37
95.9787 C3N2S- 1 95.9788 -1.2
96.9865 C3HN2S- 1 96.9866 -0.82
97.9944 C3H2N2S- 1 97.9944 0.13
106.0286 C4H2N4- 2 106.0285 0.99
107.0125 C4HN3O- 2 107.0125 -0.23
108.9865 C4HN2S- 1 108.9866 -0.79
109.9819 C3N3S- 2 109.9818 0.25
111.0022 C4H3N2S- 1 111.0022 -0.02
112.0101 C4H4N2S- 1 112.0101 0.08
112.0151 C3H2N3O2- 2 112.0152 -1.1
112.9815 C3HN2OS- 1 112.9815 0.18
113.9894 C3H2N2OS- 2 113.9893 0.42
114.9973 C3H3N2OS- 2 114.9972 1.5
117.0207 C5HN4- 2 117.0207 0.01
118.0283 C5H2N4- 2 118.0285 -1.64
118.0414 C6H4N3- 2 118.0411 2.92
119.0364 C5H3N4- 2 119.0363 0.58
123.9974 C4H2N3S- 2 123.9975 -0.57
126.9847 C3HN3OS- 2 126.9846 0.54
128.005 C4H4N2OS- 2 128.005 0.3
131.0236 C5HN5- 2 131.0237 -1.27
132.0441 C6H4N4- 2 132.0441 0.01
133.0154 C5HN4O- 2 133.0156 -1.62
134.0234 C5H2N4O- 3 134.0234 -0.11
135.9973 C5H2N3S- 2 135.9975 -1.05
136.0154 C5H2N3O2- 3 136.0152 1.22
138.9846 C4HN3OS- 2 138.9846 -0.12
142.9794 C3HN3O2S- 1 142.9795 -0.51
143.0364 C7H3N4- 2 143.0363 0.34
143.9875 C3H2N3O2S- 2 143.9873 0.99
144.0315 C6H2N5- 2 144.0316 -0.36
145.0523 C7H5N4- 1 145.052 2.48
147.9976 C6H2N3S- 2 147.9975 0.91
148.9924 C5HN4S- 2 148.9927 -2.23
150.0005 C5H2N4S- 2 150.0006 -0.37
151.0084 C5H3N4S- 2 151.0084 0.26
151.9924 C5H2N3OS- 3 151.9924 -0.09
157.0392 C7H3N5- 2 157.0394 -1.18
158.0029 C4H4N3O2S- 2 158.003 -0.39
163.0084 C6H3N4S- 2 163.0084 -0.01
164.034 C6H4N4O2- 3 164.034 -0.06
168.0319 C8H2N5- 2 168.0316 2
170.0475 C8H4N5- 1 170.0472 1.83
172.0268 C7H2N5O- 2 172.0265 1.98
175.0085 C7H3N4S- 2 175.0084 0.61
176.0163 C7H4N4S- 2 176.0162 0.28
182.0345 C8H2N6- 1 182.0346 -0.94
183.0429 C8H3N6- 1 183.0425 2.17
184.0378 C7H2N7- 2 184.0377 0.7
195.0424 C9H3N6- 1 195.0425 -0.51
197.0582 C9H5N6- 1 197.0581 0.22
202.0194 C8H4N5S- 1 202.0193 0.41
214.0069 C8H2N6S- 1 214.0067 0.98
215.0144 C8H3N6S- 1 215.0145 -0.43
229.0303 C9H5N6S- 1 229.0302 0.27
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0301 10777.8 4
56.9803 2493.6 1
57.9757 106258.1 43
61.9707 2618.8 1
63.9625 4511.3 1
65.0145 13379.6 5
66.0098 30338.2 12
67.0303 3146.6 1
69.0095 11856.6 4
69.9758 3123.6 1
70.9835 2622.3 1
73.9706 79354.3 32
79.0177 22577.5 9
81.9757 51137.6 20
82.0411 3231.3 1
85.9705 17292.4 7
90.0098 114936.6 47
92.0253 18118.8 7
93.0207 6064.7 2
94.0047 6129.8 2
95.9787 3011.1 1
96.9865 10811.8 4
97.9944 24548 10
106.0286 18977.8 7
107.0125 46779.5 19
108.9865 6648.6 2
109.9819 7508.3 3
111.0022 55609.1 22
112.0101 52246.9 21
112.0151 7469.8 3
112.9815 62896.2 25
113.9894 8215.9 3
114.9973 4019.3 1
117.0207 674507.2 276
118.0283 4252 1
118.0414 3998.5 1
119.0364 9153.7 3
123.9974 45257.3 18
126.9847 22800 9
128.005 103335.7 42
131.0236 4319.1 1
132.0441 53521.3 21
133.0154 3660.5 1
134.0234 219968.8 90
135.9973 19488.1 7
136.0154 7057 2
138.9846 16586.6 6
142.9794 46023.6 18
143.0364 6842.1 2
143.9875 25330.2 10
144.0315 78425.9 32
145.0523 6031.9 2
147.9976 3209.7 1
148.9924 4009.3 1
150.0005 14806.5 6
151.0084 29454.9 12
151.9924 10365.6 4
157.0392 5563.2 2
158.0029 2436989.2 999
163.0084 6457.1 2
164.034 7656.3 3
168.0319 2875.4 1
170.0475 9328 3
172.0268 3678.6 1
175.0085 3317.4 1
176.0163 6027.3 2
182.0345 3406.7 1
183.0429 11419.3 4
184.0378 3148.4 1
195.0424 3864 1
197.0582 10592.2 4
202.0194 6324.3 2
214.0069 8408.8 3
215.0144 18697.1 7
229.0303 26460.4 10
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