ACCESSION: MSBNK-LCSB-LU079901
RECORD_TITLE: Oxazepam; 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 799
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8746
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8744
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 286.0509
CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.615 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14052373.25
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$SPLASH: splash10-000i-0090000000-bb161e9dd1b459f9b523
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.0499 C7H6N+ 1 104.0495 4
  166.0053 C8H5ClNO+ 2 166.0054 -0.93
  229.0539 C13H10ClN2+ 1 229.0527 5.43
  231.0686 C13H12ClN2+ 1 231.0684 0.88
  241.0525 C14H10ClN2+ 1 241.0527 -0.67
  242.0358 C14H9ClNO+ 1 242.0367 -3.71
  269.0475 C15H10ClN2O+ 1 269.0476 -0.53
  287.058 C15H12ClN2O2+ 1 287.0582 -0.52
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  104.0499 8992.2 1
  166.0053 13324.4 1
  229.0539 10631.9 1
  231.0686 42181.9 5
  241.0525 509654 69
  242.0358 12889.2 1
  269.0475 3227452.8 438
  287.058 7354447 999
//