MassBank Record: SM860402



 Oxazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM860402
RECORD_TITLE: Oxazepam; 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 8604

CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H11ClN2O2 CH$EXACT_MASS: 286.05091 CH$SMILES: OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: CHEBI 7823 CH$LINK: KEGG C07359 CH$LINK: PUBCHEM CID:4616 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4455
AC$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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.259 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.0578 MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 MS$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: splash10-00ko-0190000000-28e03cc6951a989a43bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 0.24 93.0573 C6H7N+ 1 93.0573 -0.42 95.0491 C6H7O+ 1 95.0491 -0.29 104.0494 C7H6N+ 1 104.0495 -0.37 118.0525 C7H6N2+ 1 118.0525 -0.38 128.0261 C6H7ClN+ 2 128.0262 -0.35 138.0105 C7H5ClN+ 2 138.0105 -0.19 153.0213 C7H6ClN2+ 2 153.0214 -0.39 156.0209 C7H7ClNO+ 2 156.0211 -0.76 163.0057 C8H4ClN2+ 2 163.0058 -0.53 166.0054 C8H5ClNO+ 2 166.0054 -0.33 181.0163 C8H6ClN2O+ 2 181.0163 -0.07 195.032 C9H8ClN2O+ 2 195.032 0.03 195.0916 C13H11N2+ 1 195.0917 -0.28 205.0753 C14H9N2+ 1 205.076 -3.71 206.0841 C14H10N2+ 1 206.0838 1 207.0678 C14H9NO+ 2 207.0679 -0.36 214.0416 C13H9ClN+ 1 214.0418 -0.84 216.0577 C13H11ClN+ 1 216.0575 1.27 229.0525 C13H10ClN2+ 1 229.0527 -0.83 231.0683 C13H12ClN2+ 1 231.0684 -0.11 239.0368 C14H8ClN2+ 1 239.0371 -0.95 241.0526 C14H10ClN2+ 1 241.0527 -0.45 242.0363 C14H9ClNO+ 1 242.0367 -1.78 257.0477 C14H10ClN2O+ 1 257.0476 0.5 258.0545 C14H11ClN2O+ 1 258.0554 -3.56 259.0631 C14H12ClN2O+ 1 259.0633 -0.64 269.0475 C15H10ClN2O+ 1 269.0476 -0.31 287.0581 C15H12ClN2O2+ 1 287.0582 -0.24 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 79.0542 198185.3 1 93.0573 2916301.2 23 95.0491 210557.4 1 104.0494 18118416 145 118.0525 333569.5 2 128.0261 8077756.5 64 138.0105 1146606 9 153.0213 3947526 31 156.0209 1033496.3 8 163.0057 4915867.5 39 166.0054 3547516.5 28 181.0163 251965.5 2 195.032 164624.4 1 195.0916 718898.7 5 205.0753 397547.2 3 206.0841 167723.4 1 207.0678 845143.9 6 214.0416 451760.6 3 216.0577 605956.2 4 229.0525 684853 5 231.0683 14296276 114 239.0368 202887.2 1 241.0526 124241744 999 242.0363 1260192.5 10 257.0477 1380727.6 11 258.0545 345754.2 2 259.0631 185925.4 1 269.0475 64704528 520 287.0581 94412696 759 //