ACCESSION: MSBNK-LCSB-LU079952
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 30; 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 4422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4421
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.709 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 127.0068
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5772819.107422
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$SPLASH: splash10-000i-0090000000-f2d1cbebff2c767a37e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0119 C6H5ClN- 2 126.0116 2.58
  127.0067 C5H4ClN2- 2 127.0068 -0.82
  130.0072 C5H5ClNO- 2 130.0065 5.13
  154.0067 C7H5ClNO- 2 154.0065 0.92
  179.0017 C8H4ClN2O- 2 179.0018 -0.29
  229.0507 C13H10ClN2- 1 229.0538 -13.42
  239.0356 C14H8ClN2- 1 239.0381 -10.64
  241.0299 C14H8ClNO- 1 241.03 -0.45
  241.0515 C14H10ClN2- 1 241.0538 -9.65
  242.0379 C14H9ClNO- 1 242.0378 0.19
  257.0488 C14H10ClN2O- 1 257.0487 0.22
  258.0328 C14H9ClNO2- 1 258.0327 0.43
  285.0414 C15H10ClN2O2- 1 285.0436 -7.95
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  126.0119 4090.1 4
  127.0067 8058.6 9
  130.0072 4284.7 5
  154.0067 10433.7 12
  179.0017 29410.8 35
  229.0507 3136.3 3
  239.0356 2402.8 2
  241.0299 11340.1 13
  241.0515 2499.2 3
  242.0379 42796.4 52
  257.0488 141912.8 173
  258.0328 10250.1 12
  285.0414 818732.9 999
//