ACCESSION: MSBNK-LCSB-LU079955
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 75; 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 4409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4408
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4516885.804688
MS$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$SPLASH: splash10-00kf-3910000000-58824e0b69cd82a835d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 0.01
65.0033 C4HO- 2 65.0033 -0.03
67.019 C4H3O- 2 67.0189 0.62
83.0139 C4H3O2- 2 83.0139 0.81
91.0189 C6H3O- 2 91.0189 -0.71
91.0301 C5H3N2- 1 91.0302 -1.24
93.0346 C6H5O- 2 93.0346 -0.13
95.0138 C5H3O2- 2 95.0139 -1.04
107.0138 C6H3O2- 2 107.0139 -0.57
108.0217 C6H4O2- 2 108.0217 0.24
109.0295 C6H5O2- 2 109.0295 -0.08
117.0347 C8H5O- 2 117.0346 0.58
121.0293 C7H5O2- 2 121.0295 -1.78
126.0115 C6H5ClN- 2 126.0116 -1.05
130.0423 C9H6O- 2 130.0424 -0.93
131.0503 C9H7O- 2 131.0502 0.73
133.0295 C8H5O2- 2 133.0295 0.26
135.0087 C4H6ClNO2- 1 135.0093 -4.02
137.0241 C4H8ClNO2- 1 137.0249 -6.03
143.0502 C10H7O- 2 143.0502 -0.46
145.0297 C9H5O2- 2 145.0295 1.43
151.0068 C7H4ClN2- 2 151.0068 -0.27
154.0425 C11H6O- 2 154.0424 0.75
155.05 C11H7O- 2 155.0502 -1.69
156.0579 C11H8O- 1 156.0581 -0.88
157.0291 C10H5O2- 2 157.0295 -2.36
157.0656 C11H9O- 1 157.0659 -1.54
158.0371 C10H6O2- 2 158.0373 -1.65
159.045 C10H7O2- 2 159.0452 -1.14
161.0244 C6H8ClNO2- 1 161.0249 -3.41
167.0504 C12H7O- 2 167.0502 1.15
171.0451 C11H7O2- 2 171.0452 -0.28
173.0243 C7H8ClNO2- 1 173.0249 -3.63
179.0019 C8H4ClN2O- 2 179.0018 0.9
183.045 C12H7O2- 2 183.0452 -0.98
184.0528 C12H8O2- 1 184.053 -1.12
185.0606 C12H9O2- 1 185.0608 -1.26
187.0403 C8H10ClNO2- 2 187.0406 -1.32
211.0398 C10H10ClNO2- 1 211.0406 -3.63
214.0269 C15H4NO- 1 214.0298 -13.83
227.035 C13H8ClN2- 1 227.0381 -13.82
239.0348 C14H8ClN2- 1 239.0381 -14.09
241.0296 C14H8ClNO- 1 241.03 -1.78
255.03 C14H8ClN2O- 1 255.0331 -11.94
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
63.024 10471.4 398
65.0033 6720.3 255
67.019 3150 119
83.0139 7645.3 290
91.0189 4352.7 165
91.0301 2019.8 76
93.0346 26258.1 999
95.0138 4449.7 169
107.0138 4695.6 178
108.0217 5552.4 211
109.0295 4876.6 185
117.0347 19491.5 741
121.0293 3373.3 128
126.0115 2827 107
130.0423 2196.9 83
131.0503 4020.5 152
133.0295 2504.4 95
135.0087 4294.3 163
137.0241 3101.6 118
143.0502 10541.9 401
145.0297 8143.6 309
151.0068 10939.9 416
154.0425 2726.4 103
155.05 2948 112
156.0579 3818.5 145
157.0291 2836.1 107
157.0656 4286.6 163
158.0371 5214.3 198
159.045 11606.8 441
161.0244 6723.5 255
167.0504 4359.5 165
171.0451 4638.3 176
173.0243 2441.3 92
179.0019 2363.7 89
183.045 5010.7 190
184.0528 2580.1 98
185.0606 5042.5 191
187.0403 4525.8 172
211.0398 6176.3 234
214.0269 1792.7 68
227.035 6291.9 239
239.0348 4420.4 168
241.0296 3879.8 147
255.03 4994.1 190
//
