ACCESSION: MSBNK-UFZ-WANA060825AF82PH
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 286.050905272
CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
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
D00464
CH$LINK: PUBCHEM
CID:4616
CH$LINK: INCHIKEY
ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4455
CH$LINK: COMPTOX
DTXSID1021087
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.194 min
MS$FOCUSED_ION: BASE_PEAK 287.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17547636
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0udl-1920000000-fa6190f47539d0c2270d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 3.25
79.0545 C6H7+ 1 79.0542 3.41
90.0342 C6H4N+ 1 90.0338 3.7
92.0496 C6H6N+ 1 92.0495 0.87
93.0576 C6H7N+ 1 93.0573 3.39
95.0495 C3H10ClN+ 2 95.0496 -1.2
98.9998 C5H4Cl+ 1 98.9996 2.46
104.0499 C7H6N+ 1 104.0495 3.62
105.0451 C6H5N2+ 1 105.0447 3.53
110.9999 C6H4Cl+ 1 110.9996 2.44
117.045 C7H5N2+ 1 117.0447 2.65
118.0529 C7H6N2+ 1 118.0525 3.15
126.011 C6H5ClN+ 1 126.0105 3.62
128.0266 C6H7ClN+ 1 128.0262 3.33
129.0451 C8H5N2+ 1 129.0447 2.92
138.011 C7H5ClN+ 1 138.0105 3.64
139.0063 C6H4ClN2+ 1 139.0058 3.62
151.0545 C12H7+ 1 151.0542 1.88
152.0138 C7H5ClN2+ 2 152.0136 1.34
152.0624 C12H8+ 1 152.0621 2.46
153.0219 C7H6ClN2+ 1 153.0214 3.41
163.0063 C8H4ClN2+ 1 163.0058 3.44
166.006 C8H5ClNO+ 1 166.0054 3.52
178.0657 C13H8N+ 1 178.0651 3.39
179.0014 C8H4ClN2O+ 1 179.0007 3.9
179.0605 C12H7N2+ 1 179.0604 0.58
179.0737 C13H9N+ 1 179.073 4.14
194.0847 C13H10N2+ 1 194.0838 4.53
195.0923 C13H11N2+ 1 195.0917 3.26
205.0767 C14H9N2+ 1 205.076 3.39
206.0846 C14H10N2+ 1 206.0838 3.45
207.0683 C11H12ClN2+ 2 207.0684 -0.43
214.0425 C13H9ClN+ 1 214.0418 3.04
229.0533 C13H10ClN2+ 1 229.0527 2.75
231.0684 C13H12ClN2+ 1 231.0684 0.16
239.0379 C14H8ClN2+ 1 239.0371 3.38
241.0535 C14H10ClN2+ 1 241.0527 3.11
257.0485 C14H10ClN2O+ 1 257.0476 3.3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
77.0388 18843.3 66
79.0545 3852.9 13
90.0342 3877.1 13
92.0496 1476.8 5
93.0576 58460.2 205
95.0495 4011.5 14
98.9998 3488.2 12
104.0499 284791.9 999
105.0451 16150 56
110.9999 2239 7
117.045 3267.6 11
118.0529 31178 109
126.011 13205.8 46
128.0266 28481.9 99
129.0451 2233.6 7
138.011 26187.2 91
139.0063 24964.4 87
151.0545 3716.4 13
152.0138 2526.7 8
152.0624 4270.6 14
153.0219 46288 162
163.0063 114995.7 403
166.006 3779.7 13
178.0657 7764 27
179.0014 2794.7 9
179.0605 1612.3 5
179.0737 8053.8 28
194.0847 4363.5 15
195.0923 16881 59
205.0767 17266.7 60
206.0846 4807.3 16
207.0683 3511.2 12
214.0425 9537.1 33
229.0533 26326.6 92
231.0684 2901.1 10
239.0379 3810.6 13
241.0535 132904.1 466
257.0485 9025.2 31
//
