ACCESSION: MSBNK-LCSB-LU079904
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 8742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8740
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.615 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 11762132.6875
MS$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$SPLASH: splash10-0f6x-0890000000-89485d27a3feda03cfd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.26
77.0386 C6H5+ 1 77.0386 0.29
79.0542 C6H7+ 1 79.0542 -0.76
92.0495 C6H6N+ 1 92.0495 0.18
93.0573 C6H7N+ 1 93.0573 0.03
95.0491 C6H7O+ 2 95.0491 -0.26
98.9994 C5H4Cl+ 1 98.9996 -2.02
104.0494 C7H6N+ 1 104.0495 -0.62
105.0336 C7H5O+ 2 105.0335 0.86
105.0448 C6H5N2+ 1 105.0447 0.25
110.9995 C6H4Cl+ 1 110.9996 -0.99
117.0447 C7H5N2+ 1 117.0447 0.05
118.0525 C7H6N2+ 1 118.0525 -0.36
122.06 C7H8NO+ 2 122.06 -0.43
126.0105 C6H5ClN+ 2 126.0105 0.14
128.0261 C6H7ClN+ 2 128.0262 -0.53
129.0103 C6H6ClO+ 1 129.0102 1.07
129.0448 C8H5N2+ 2 129.0447 0.76
135.0552 C7H7N2O+ 2 135.0553 -0.78
136.0757 C8H10NO+ 1 136.0757 0.12
138.0105 C7H5ClN+ 2 138.0105 -0.21
139.0056 C6H4ClN2+ 2 139.0058 -1.04
145.0509 C9H7NO+ 2 145.0522 -8.91
152.0136 C7H5ClN2+ 2 152.0136 0.14
152.0622 C12H8+ 1 152.0621 0.86
153.0213 C7H6ClN2+ 2 153.0214 -0.54
154.0054 C7H5ClNO+ 2 154.0054 -0.39
156.0209 C7H7ClNO+ 2 156.0211 -1.04
163.0056 C8H4ClN2+ 2 163.0058 -0.66
164.0008 C10N2O+ 2 164.0005 1.7
166.0054 C8H5ClNO+ 2 166.0054 -0.29
169.0647 C12H9O+ 2 169.0648 -0.57
178.065 C13H8N+ 1 178.0651 -0.78
179.0006 C8H4ClN2O+ 2 179.0007 -0.57
179.0726 C13H9N+ 1 179.073 -1.95
180.0083 C8H5ClN2O+ 2 180.0085 -0.89
180.0806 C13H10N+ 1 180.0808 -0.74
181.0162 C8H6ClN2O+ 2 181.0163 -0.53
181.0886 C13H11N+ 1 181.0886 -0.13
195.0319 C9H8ClN2O+ 2 195.032 -0.45
195.0917 C13H11N2+ 1 195.0917 0.02
196.0756 C13H10NO+ 1 196.0757 -0.4
199.0269 C8H8ClN2O2+ 2 199.0269 0.01
205.0759 C14H9N2+ 1 205.076 -0.56
206.084 C14H10N2+ 1 206.0838 0.88
207.0678 C14H9NO+ 2 207.0679 -0.32
214.0417 C13H9ClN+ 1 214.0418 -0.56
216.0455 C12H9ClN2+ 2 216.0449 2.91
216.0575 C13H11ClN+ 1 216.0575 0
224.0261 C14H7ClN+ 1 224.0262 -0.12
229.0527 C13H10ClN2+ 1 229.0527 -0.1
231.0683 C13H12ClN2+ 1 231.0684 -0.11
239.0374 C14H8ClN2+ 1 239.0371 1.25
240.0452 C14H9ClN2+ 1 240.0449 1.46
241.0526 C14H10ClN2+ 1 241.0527 -0.48
242.0367 C14H9ClNO+ 1 242.0367 0.01
257.0475 C14H10ClN2O+ 1 257.0476 -0.35
258.055 C14H11ClN2O+ 1 258.0554 -1.56
269.0476 C15H10ClN2O+ 1 269.0476 -0.08
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0386 19832.7 4
77.0386 10928.8 2
79.0542 31265.1 6
92.0495 8130.9 1
93.0573 504171 104
95.0491 69270.5 14
98.9994 6310.9 1
104.0494 2550605.5 527
105.0336 6462.4 1
105.0448 28936.1 5
110.9995 6290.4 1
117.0447 10365.2 2
118.0525 86690.4 17
122.06 16170.6 3
126.0105 39156.5 8
128.0261 760392.9 157
129.0103 13292.4 2
129.0448 16222.9 3
135.0552 5590.8 1
136.0757 24296.6 5
138.0105 231585.5 47
139.0056 41706.1 8
145.0509 20853.9 4
152.0136 15214.4 3
152.0622 10855.4 2
153.0213 563007.4 116
154.0054 10405.8 2
156.0209 31425 6
163.0056 682116.8 140
164.0008 24662.1 5
166.0054 155387 32
169.0647 5181.7 1
178.065 21676.6 4
179.0006 8174.5 1
179.0726 19259.3 3
180.0083 5293.2 1
180.0806 7414.4 1
181.0162 130850.8 27
181.0886 6980.6 1
195.0319 73593.4 15
195.0917 84900.4 17
196.0756 6569.2 1
199.0269 11935.1 2
205.0759 64567.5 13
206.084 31790.8 6
207.0678 87945.3 18
214.0417 89487 18
216.0455 4970.9 1
216.0575 11632.8 2
224.0261 9128.1 1
229.0527 70738.6 14
231.0683 408513.5 84
239.0374 13951.1 2
240.0452 11605 2
241.0526 4833843.5 999
242.0367 19260 3
257.0475 112125 23
258.055 4978.4 1
269.0476 76058.7 15
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