ACCESSION: MSBNK-Athens_Univ-AU268006
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.7 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2680
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$EXACT_MASS: 286.0509053
CH$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
C07359
CH$LINK: PUBCHEM
CID:4616
CH$LINK: INCHIKEY
ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4455
CH$LINK: COMPTOX
DTXSID1021087
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.357 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1285
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0006-0090000000-c657f5213f6f628970c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
104.0497 C7H6N+ 2 104.0495 2.14
128.0246 C6H7ClN+ 2 128.0262 -11.88
130.0237 C6H7[37]ClN+ 1 130.0238 -0.7
153.0199 C7H6ClN2+ 2 153.0214 -9.99
155.0165 C7H6[37]ClN2+ 1 155.019 -16.1
155.0839 C12H11+ 2 155.0855 -10.25
156.0205 C10H4O2+ 2 156.0206 -0.39
163.0044 C8H4ClN2+ 2 163.0058 -8.34
164.9995 C8H4[37]ClN2+ 1 165.0034 -23.5
166.0041 C11H2O2+ 2 166.0049 -4.8
181.0145 C11H3NO2+ 2 181.0158 -7.58
195.0909 C13H11N2+ 1 195.0917 -3.89
205.073 C14H9N2+ 1 205.076 -14.99
207.0658 C14H9NO+ 2 207.0679 -9.84
214.042 C13H9ClN+ 1 214.0418 1.14
216.055 C13H11ClN+ 1 216.0575 -11.59
229.0523 C13H10ClN2+ 1 229.0527 -1.8
231.0676 C13H12ClN2+ 1 231.0684 -3.45
232.0692 C12[13]CH12ClN2+ 1 232.0723 -13.11
233.0651 C13H12[37]ClN2+ 1 233.066 -3.78
241.0521 C14H10ClN2+ 1 241.0527 -2.52
242.0544 C13[13]CH10ClN2+ 1 242.0566 -8.95
243.049 C14H10[37]ClN2+ 1 243.0503 -5.4
244.0329 C14H9ClO2+ 1 244.0286 17.83
244.0518 C14H11ClNO+ 1 244.0524 -2.17
257.0486 C14H10ClN2O+ 1 257.0476 3.9
258.0533 C14H11ClN2O+ 1 258.0554 -8.41
259.0396 C14H10[37]ClN2O+ 1 259.0452 -21.76
269.0473 C15H10ClN2O+ 1 269.0476 -1.21
270.0506 C14[13]CH10ClN2O+ 1 270.0515 -3.54
271.0439 C15H10[37]ClN2O+ 1 271.0452 -4.84
272.0498 C15H11ClNO2+ 1 272.0473 9.18
287.0581 C15H12ClN2O2+ 1 287.0582 -0.15
288.0595 C14[13]CH12ClN2O2+ 1 288.0621 -9
289.055 C15H12[37]ClN2O2+ 1 289.0558 -2.68
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
104.0497 520 10
128.0246 3116 61
130.0237 692 13
153.0199 2372 46
155.0165 592 11
155.0839 940 18
156.0205 1092 21
163.0044 1204 23
164.9995 304 5
166.0041 1772 34
181.0145 408 8
195.0909 792 15
205.073 436 8
207.0658 728 14
214.042 312 6
216.055 384 7
229.0523 556 10
231.0676 15144 297
232.0692 2836 55
233.0651 4560 89
241.0521 50840 999
242.0544 7416 145
243.049 16172 317
244.0329 380 7
244.0518 1420 27
257.0486 880 17
258.0533 476 9
259.0396 308 6
269.0473 24004 471
270.0506 4108 80
271.0439 8188 160
272.0498 924 18
287.0581 12500 245
288.0595 2300 45
289.055 3548 69
//
