ACCESSION: MSBNK-LCSB-LU079956
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 90; 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 4393
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4390
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4704768.615234
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$SPLASH: splash10-014l-7900000000-2b78ae294e85fffc9537
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 0.38
  65.0033 C4HO- 2 65.0033 0.09
  65.0397 C5H5- 1 65.0397 0.54
  67.0189 C4H3O- 2 67.0189 0.05
  83.0139 C4H3O2- 2 83.0139 1.09
  89.0398 C7H5- 1 89.0397 0.9
  91.019 C6H3O- 2 91.0189 1.14
  91.0302 C5H3N2- 1 91.0302 0.27
  93.0346 C6H5O- 2 93.0346 -0.05
  95.0138 C5H3O2- 2 95.0139 -0.88
  107.0139 C6H3O2- 2 107.0139 0.07
  108.0216 C6H4O2- 2 108.0217 -0.61
  109.0294 C6H5O2- 2 109.0295 -0.64
  117.0346 C8H5O- 2 117.0346 -0.01
  119.0502 C8H7O- 2 119.0502 -0.08
  123.0453 C7H7O2- 2 123.0452 1.59
  130.0423 C9H6O- 2 130.0424 -0.7
  131.0499 C9H7O- 2 131.0502 -2.88
  143.0503 C10H7O- 2 143.0502 0.29
  145.0294 C9H5O2- 2 145.0295 -0.46
  151.0068 C7H4ClN2- 2 151.0068 -0.27
  154.0425 C11H6O- 2 154.0424 0.65
  155.0503 C11H7O- 2 155.0502 0.37
  156.0583 C11H8O- 1 156.0581 1.76
  158.0374 C10H6O2- 2 158.0373 0.57
  159.0452 C10H7O2- 2 159.0452 0.3
  161.0245 C6H8ClNO2- 1 161.0249 -2.74
  183.0449 C12H7O2- 2 183.0452 -1.15
  211.0402 C10H10ClNO2- 1 211.0406 -1.54
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.024 10619.4 488
  65.0033 16442.8 756
  65.0397 3376.3 155
  67.0189 3766.2 173
  83.0139 2285.2 105
  89.0398 1609.8 74
  91.019 3674.1 168
  91.0302 1810 83
  93.0346 21719.6 999
  95.0138 3131.5 144
  107.0139 2572 118
  108.0216 7124.7 327
  109.0294 2197 101
  117.0346 21171.1 973
  119.0502 2537.3 116
  123.0453 1892.9 87
  130.0423 3829.6 176
  131.0499 2132.2 98
  143.0503 5995.2 275
  145.0294 7088.7 326
  151.0068 5402.3 248
  154.0425 2389.5 109
  155.0503 2473 113
  156.0583 2324 106
  158.0374 3950.2 181
  159.0452 5437.7 250
  161.0245 3410.5 156
  183.0449 4979.6 229
  211.0402 2023.9 93
//