ACCESSION: MSBNK-LCSB-LU079903
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 45; 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 8757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8755
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14026717.25
MS$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$SPLASH: splash10-0006-0290000000-825b9879a74773fde153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.47
93.0573 C6H7N+ 1 93.0573 0.36
104.0495 C7H6N+ 1 104.0495 -0.1
118.0526 C7H6N2+ 1 118.0525 0.03
128.0261 C6H7ClN+ 2 128.0262 -0.06
138.0105 C7H5ClN+ 2 138.0105 0.24
153.0214 C7H6ClN2+ 2 153.0214 0.05
156.0211 C7H7ClNO+ 2 156.0211 -0.06
163.0057 C8H4ClN2+ 2 163.0058 -0.19
166.0054 C8H5ClNO+ 2 166.0054 -0.01
181.0164 C8H6ClN2O+ 2 181.0163 0.73
195.0318 C9H8ClN2O+ 2 195.032 -0.77
195.0918 C13H11N2+ 1 195.0917 0.72
205.0763 C14H9N2+ 1 205.076 1.23
206.0834 C14H10N2+ 1 206.0838 -2.16
207.068 C14H9NO+ 2 207.0679 0.56
214.0413 C13H9ClN+ 1 214.0418 -2.27
216.0575 C13H11ClN+ 1 216.0575 0.21
229.0531 C13H10ClN2+ 1 229.0527 1.84
231.0685 C13H12ClN2+ 1 231.0684 0.42
241.0527 C14H10ClN2+ 1 241.0527 -0.16
242.0366 C14H9ClNO+ 1 242.0367 -0.56
257.0475 C14H10ClN2O+ 1 257.0476 -0.35
258.0554 C14H11ClN2O+ 1 258.0554 -0.26
259.0632 C14H12ClN2O+ 1 259.0633 -0.18
269.0476 C15H10ClN2O+ 1 269.0476 0.04
287.0578 C15H12ClN2O2+ 1 287.0582 -1.48
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
79.0542 9550.6 1
93.0573 116336.9 16
104.0495 1078050.5 151
118.0526 8119.9 1
128.0261 576389.9 80
138.0105 40804.7 5
153.0214 250902.9 35
156.0211 62019.2 8
163.0057 157674 22
166.0054 238983.3 33
181.0164 22692.1 3
195.0318 9315.5 1
195.0918 29167.8 4
205.0763 9740.9 1
206.0834 7297.7 1
207.068 64012.9 8
214.0413 24351 3
216.0575 36780.1 5
229.0531 22775.9 3
231.0685 1245879.1 174
241.0527 7121166.5 999
242.0366 65627.9 9
257.0475 77961 10
258.0554 18759.6 2
259.0632 7163 1
269.0476 886748.8 124
287.0578 48513 6
//
