ACCESSION: MSBNK-LCSB-LU079954
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 60; 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 4374
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4372
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 4241416.394531
MS$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$SPLASH: splash10-000l-2940000000-66b9aa35c8119af17fae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0241 C5H3- 1 63.024 0.86
65.0033 C4HO- 2 65.0033 0.44
65.0397 C5H5- 1 65.0397 0.89
67.019 C4H3O- 2 67.0189 0.39
83.0139 C4H3O2- 2 83.0139 0.53
89.0396 C7H5- 1 89.0397 -0.47
91.019 C6H3O- 2 91.0189 0.47
91.0302 C5H3N2- 1 91.0302 0.77
93.0346 C6H5O- 2 93.0346 0.36
95.0139 C5H3O2- 2 95.0139 0.81
107.0139 C6H3O2- 2 107.0139 0.28
109.0295 C6H5O2- 2 109.0295 0.27
117.0346 C8H5O- 2 117.0346 -0.27
119.0503 C8H7O- 2 119.0502 0.12
121.0296 C7H5O2- 2 121.0295 0.87
123.0451 C7H7O2- 2 123.0452 -0.58
126.0115 C6H5ClN- 2 126.0116 -0.87
127.0067 C5H4ClN2- 2 127.0068 -1.3
130.0423 C9H6O- 2 130.0424 -0.93
131.0502 C9H7O- 2 131.0502 0.03
133.0294 C8H5O2- 2 133.0295 -1.11
135.0087 C4H6ClNO2- 1 135.0093 -3.8
137.0244 C4H8ClNO2- 1 137.0249 -3.58
143.0504 C10H7O- 2 143.0502 0.82
145.0295 C9H5O2- 2 145.0295 0.07
151.0074 C7H4ClN2- 2 151.0068 3.87
154.0067 C7H5ClNO- 2 154.0065 1.11
154.0423 C11H6O- 2 154.0424 -0.53
155.0503 C11H7O- 2 155.0502 0.67
156.0583 C11H8O- 1 156.0581 1.46
157.0294 C10H5O2- 2 157.0295 -0.51
157.0659 C11H9O- 1 157.0659 0.31
158.0374 C10H6O2- 2 158.0373 0.28
159.0452 C10H7O2- 2 159.0452 0.1
161.0244 C6H8ClNO2- 1 161.0249 -2.84
167.0502 C12H7O- 2 167.0502 -0.22
171.0452 C11H7O2- 2 171.0452 0.34
173.0246 C7H8ClNO2- 2 173.0249 -1.6
179.0019 C8H4ClN2O- 2 179.0018 0.56
183.0451 C12H7O2- 2 183.0452 -0.31
184.0526 C12H8O2- 1 184.053 -2.2
185.0607 C12H9O2- 1 185.0608 -0.44
187.0403 C8H10ClNO2- 2 187.0406 -1.24
211.0401 C10H10ClNO2- 1 211.0406 -1.97
214.0272 C15H4NO- 2 214.0298 -12.19
227.0352 C13H8ClN2- 1 227.0381 -13.01
229.0507 C13H10ClN2- 1 229.0538 -13.55
239.0351 C14H8ClN2- 1 239.0381 -12.87
241.0302 C14H8ClNO- 1 241.03 0.82
242.038 C14H9ClNO- 1 242.0378 0.63
255.0301 C14H8ClN2O- 1 255.0331 -11.64
257.0465 C14H10ClN2O- 1 257.0487 -8.8
285.0406 C15H10ClN2O2- 1 285.0436 -10.62
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
63.0241 7223.6 160
65.0033 4591.9 102
65.0397 1876.6 41
67.019 3182 70
83.0139 7051.8 156
89.0396 2390.9 53
91.019 4602.7 102
91.0302 2328.5 51
93.0346 30571.9 679
95.0139 3585 79
107.0139 9138.5 203
109.0295 7893 175
117.0346 13448.4 299
119.0503 2231.1 49
121.0296 1895.9 42
123.0451 4491.6 99
126.0115 5392.6 119
127.0067 4435.5 98
130.0423 2362.7 52
131.0502 3539.6 78
133.0294 3754.6 83
135.0087 6921.9 153
137.0244 7243.9 161
143.0504 15480.4 344
145.0295 9129.5 202
151.0074 13679.9 304
154.0067 1805.3 40
154.0423 7204.3 160
155.0503 4000.7 88
156.0583 3139.6 69
157.0294 3203.1 71
157.0659 7506.4 166
158.0374 2299.8 51
159.0452 15129.2 336
161.0244 6772.6 150
167.0502 4878.2 108
171.0452 7669.2 170
173.0246 3798.5 84
179.0019 9171.6 203
183.0451 3960.5 88
184.0526 3380.6 75
185.0607 15040.2 334
187.0403 17958.8 399
211.0401 12078 268
214.0272 6102.3 135
227.0352 7416.1 164
229.0507 8608.6 191
239.0351 14895.9 331
241.0302 14928 331
242.038 3149.7 70
255.0301 6137.8 136
257.0465 2299.5 51
285.0406 44929.2 999
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