ACCESSION: MSBNK-LCSB-LU126206
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 90; 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 5597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5595
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3590241.46875
MS$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$SPLASH: splash10-01b9-7900000000-352d99b5e2e82d04ff9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.76
54.0213 C2H2N2+ 1 54.0212 0.18
54.0338 C3H4N+ 1 54.0338 -0.3
57.9746 CNS+ 1 57.9746 0.19
58.0288 C2H4NO+ 1 58.0287 1.35
58.995 C2H3S+ 1 58.995 0.06
59.9903 CH2NS+ 1 59.9902 0.61
61.0107 C2H5S+ 1 61.0106 0.06
65.0134 C3HN2+ 1 65.0134 -0.37
66.0212 C3H2N2+ 1 66.0212 -0.16
67.0291 C3H3N2+ 1 67.0291 0.15
69.0083 C2HN2O+ 1 69.0083 0.02
69.0447 C3H5N2+ 1 69.0447 0.34
70.04 C2H4N3+ 1 70.04 -0.33
71.9902 C2H2NS+ 1 71.9902 -1.16
72.9854 CHN2S+ 1 72.9855 -1.37
72.9981 C2H3NS+ 1 72.9981 -0.04
74.0059 C2H4NS+ 1 74.0059 -0.37
79.0292 C4H3N2+ 1 79.0291 1.04
81.0322 C3H3N3+ 1 81.0321 0.24
81.0448 C4H5N2+ 1 81.0447 0.39
84.9855 C2HN2S+ 1 84.9855 0.5
86.0059 C3H4NS+ 1 86.0059 -0.14
92.0243 C4H2N3+ 2 92.0243 0.28
94.04 C4H4N3+ 2 94.04 0.48
97.9933 C3H2N2S+ 1 97.9933 -0.54
100.9803 C2HN2OS+ 1 100.9804 -0.79
106.04 C5H4N3+ 2 106.04 -0.19
108.0194 C4H2N3O+ 3 108.0192 1.17
108.0431 C4H4N4+ 2 108.043 0.2
109.027 C4H3N3O+ 3 109.0271 -0.27
111.0012 C4H3N2S+ 1 111.0011 0.81
113.0168 C4H5N2S+ 1 113.0168 0.2
118.04 C6H4N3+ 2 118.04 0.51
119.0353 C5H3N4+ 2 119.0352 0.56
120.0431 C5H4N4+ 2 120.043 0.08
120.0557 C6H6N3+ 2 120.0556 0.5
121.0509 C5H5N4+ 2 121.0509 0.3
124.0506 C5H6N3O+ 3 124.0505 0.43
125.0043 C4H3N3S+ 2 125.0042 0.49
131.0353 C6H3N4+ 2 131.0352 0.92
132.0432 C6H4N4+ 2 132.043 0.82
133.0513 C6H5N4+ 2 133.0509 3.25
134.0587 C6H6N4+ 2 134.0587 0.06
135.0304 C5H3N4O+ 4 135.0301 1.72
135.9966 C5H2N3S+ 2 135.9964 1.41
136.0378 C5H4N4O+ 3 136.038 -0.85
137.0043 C5H3N3S+ 2 137.0042 0.65
137.0458 C5H5N4O+ 4 137.0458 0.18
138.0123 C5H4N3S+ 2 138.012 1.55
142.007 C4H4N3OS+ 4 142.007 0.57
145.051 C7H5N4+ 2 145.0509 0.57
146.0462 C6H4N5+ 2 146.0461 0.3
147.0665 C7H7N4+ 1 147.0665 -0.12
149.0043 C6H3N3S+ 2 149.0042 0.3
151.02 C6H5N3S+ 2 151.0199 0.54
152.0151 C5H4N4S+ 2 152.0151 0.18
152.0329 C5H4N4O2+ 3 152.0329 0.2
153.023 C5H5N4S+ 2 153.0229 0.69
158.0589 C8H6N4+ 1 158.0587 1.25
159.054 C7H5N5+ 2 159.0539 0.03
160.0617 C7H6N5+ 2 160.0618 -0.43
163.0076 C6H3N4S+ 2 163.0073 1.77
164.0152 C6H4N4S+ 2 164.0151 0.29
165.0231 C6H5N4S+ 2 165.0229 0.95
170.0464 C8H4N5+ 2 170.0461 1.82
172.0618 C8H6N5+ 1 172.0618 0.06
173.07 C8H7N5+ 1 173.0696 2.36
174.0776 C8H8N5+ 1 174.0774 0.96
176.0154 C7H4N4S+ 2 176.0151 1.57
177.023 C7H5N4S+ 2 177.0229 0.54
181.0181 C6H5N4OS+ 3 181.0179 1.48
187.0729 C8H7N6+ 1 187.0727 1.03
188.015 C8H4N4S+ 1 188.0151 -0.86
198.0656 C9H6N6+ 1 198.0648 3.82
199.0727 C9H7N6+ 1 199.0727 0.37
204.034 C8H6N5S+ 1 204.0338 0.7
231.0453 C9H7N6S+ 1 231.0447 2.36
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
52.0183 2567.3 11
54.0213 15810.8 71
54.0338 17727.6 80
57.9746 100813 457
58.0288 6013.5 27
58.995 26488.9 120
59.9903 3919 17
61.0107 5949.4 27
65.0134 11025.8 50
66.0212 17782.9 80
67.0291 220100.9 999
69.0083 61698.3 280
69.0447 81885.3 371
70.04 13243.2 60
71.9902 4247.5 19
72.9854 1836.8 8
72.9981 18631.7 84
74.0059 187592 851
79.0292 7227.6 32
81.0322 36138.8 164
81.0448 78562.3 356
84.9855 83906.6 380
86.0059 59896.7 271
92.0243 59907 271
94.04 26643.2 120
97.9933 13759.8 62
100.9803 3025.4 13
106.04 13393.9 60
108.0194 5343.4 24
108.0431 23484.9 106
109.027 9701.9 44
111.0012 12012 54
113.0168 73690 334
118.04 22031.5 99
119.0353 213604 969
120.0431 46441.4 210
120.0557 4705.8 21
121.0509 57858.3 262
124.0506 43599.5 197
125.0043 44096 200
131.0353 3214.6 14
132.0432 12115.1 54
133.0513 9737.2 44
134.0587 32729.4 148
135.0304 3989 18
135.9966 20589 93
136.0378 10928.4 49
137.0043 3265.8 14
137.0458 23082.9 104
138.0123 7324.7 33
142.007 4338.2 19
145.051 51822.5 235
146.0462 37771.6 171
147.0665 8220.9 37
149.0043 18637.4 84
151.02 4628 21
152.0151 65029 295
152.0329 28376 128
153.023 8179.5 37
158.0589 11165.4 50
159.054 24985.1 113
160.0617 14274.2 64
163.0076 4377.2 19
164.0152 104036.9 472
165.0231 42279.8 191
170.0464 6675 30
172.0618 79401.2 360
173.07 2683.1 12
174.0776 10159.1 46
176.0154 29113.3 132
177.023 69616.7 315
181.0181 5082.5 23
187.0729 6808.6 30
188.015 3057.5 13
198.0656 4902.5 22
199.0727 17506.7 79
204.034 107488.5 487
231.0453 8844.1 40
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