ACCESSION: MSBNK-LCSB-LU126251
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 15; 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 2606
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2604
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16139312.75977
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$SPLASH: splash10-004i-0090000000-7a32528bee60519f1c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.021 C5HN4- 2 117.0207 2.42
  134.0234 C5H2N4O- 3 134.0234 -0.33
  138.9845 C4HN3OS- 2 138.9846 -0.56
  150.0009 C5H2N4S- 2 150.0006 1.97
  215.0149 C8H3N6S- 1 215.0145 1.7
  229.0302 C9H5N6S- 1 229.0302 0
  230.038 C9H6N6S- 1 230.038 0.14
  276.0308 C9H6N7O2S- 1 276.0309 -0.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  117.021 8461.3 1
  134.0234 17670.8 2
  138.9845 9636.3 1
  150.0009 8201.1 1
  215.0149 16545.2 2
  229.0302 44426.7 6
  230.038 30875.9 4
  276.0308 6729555.5 999
//