MassBank Record: SM832851



 Azathioprine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 2178
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //