ACCESSION: MSBNK-CASMI_2016-SM832851
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8328

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$EXACT_MASS: 277.03819
CH$SMILES: CN1C=NC(=C1SC1=C2NC=NC2=NC=N1)[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$LINK: CHEMSPIDER 2178
CH$LINK: COMPTOX DTXSID4020119

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.705 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.0309
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0390000000-0d11d23373539cfb283c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0232 C5H2N4O- 1 134.0234 -1.4
  138.9843 C4HN3OS- 1 138.9846 -2.07
  144.0315 C6H2N5- 1 144.0316 -0.64
  158.003 C4H4N3O2S- 1 158.003 0.31
  229.0299 C9H5N6S- 1 229.0302 -1.09
  230.0374 C9H6N6S- 1 230.038 -2.77
  276.0309 C9H6N7O2S- 1 276.0309 -0.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  134.0232 15878.2 27
  138.9843 2793.5 4
  144.0315 4246.4 7
  158.003 188997.5 326
  229.0299 6388.4 11
  230.0374 5179 8
  276.0309 577916.1 999
//