ACCESSION: MSBNK-UFZ-WANA0608213166PH
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0f6x-0980000000-7946e607589c3b5994b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.27
79.0543 C6H7+ 1 79.0542 1.38
93.0574 C6H7N+ 1 93.0573 1.59
95.0497 C3H10ClN+ 1 95.0496 0.81
104.0496 C7H6N+ 1 104.0495 1.56
105.045 C6H5N2+ 1 105.0447 2.52
117.0452 C7H5N2+ 1 117.0447 3.7
118.0527 C7H6N2+ 1 118.0525 1.4
126.0107 C6H5ClN+ 1 126.0105 1.5
128.0263 C6H7ClN+ 1 128.0262 1.42
129.0449 C8H5N2+ 1 129.0447 1.5
138.0107 C7H5ClN+ 1 138.0105 1.65
139.006 C6H4ClN2+ 1 139.0058 1.65
152.0141 C7H5ClN2+ 1 152.0136 3.14
152.0617 C12H8+ 1 152.0621 -2.16
153.0216 C7H6ClN2+ 2 153.0214 1.62
156.0213 C7H7ClNO+ 2 156.0211 1.5
163.006 C8H4ClN2+ 2 163.0058 1.66
164.001 C10N2O+ 1 164.0005 3.16
166.0057 C8H5ClNO+ 2 166.0054 1.69
178.0653 C13H8N+ 1 178.0651 0.99
179.0008 C8H4ClN2O+ 2 179.0007 0.58
179.0737 C13H9N+ 1 179.073 4.22
180.0812 C13H10N+ 1 180.0808 2.34
181.0167 C8H6ClN2O+ 2 181.0163 1.84
181.089 C13H11N+ 1 181.0886 2.25
195.092 C13H11N2+ 1 195.0917 1.69
205.0762 C14H9N2+ 1 205.076 0.64
206.0843 C14H10N2+ 1 206.0838 2.12
207.0682 C11H12ClN2+ 2 207.0684 -0.72
214.0422 C13H9ClN+ 1 214.0418 1.9
216.0575 C13H11ClN+ 1 216.0575 0.2
224.0261 C14H7ClN+ 1 224.0262 -0.24
229.0531 C13H10ClN2+ 1 229.0527 1.55
231.0688 C13H12ClN2+ 1 231.0684 1.81
239.0381 C14H8ClN2+ 1 239.0371 4.34
240.0449 C14H9ClN2+ 1 240.0449 0.26
241.0531 C14H10ClN2+ 1 241.0527 1.66
242.0368 C14H9ClNO+ 1 242.0367 0.48
257.048 C14H10ClN2O+ 1 257.0476 1.52
269.0482 C15H10ClN2O+ 1 269.0476 2.16
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
77.0387 12001.2 8
79.0543 8789.8 6
93.0574 140970.9 97
95.0497 2536.8 1
104.0496 982981.3 682
105.045 6248.5 4
117.0452 2509.5 1
118.0527 27672 19
126.0107 14984.4 10
128.0263 273838.8 190
129.0449 5388.9 3
138.0107 62772.7 43
139.006 13688.9 9
152.0141 6157.4 4
152.0617 2854.6 1
153.0216 273369.2 189
156.0213 7891.7 5
163.006 295008.5 204
164.001 8531 5
166.0057 50734.3 35
178.0653 9073.1 6
179.0008 2584.7 1
179.0737 7160 4
180.0812 2784.4 1
181.0167 7368.5 5
181.089 4221.9 2
195.092 44491.8 30
205.0762 15225.3 10
206.0843 10597.7 7
207.0682 28186.6 19
214.0422 34689.8 24
216.0575 3193.9 2
224.0261 2385 1
229.0531 50410 35
231.0688 220656 153
239.0381 6563.2 4
240.0449 2758.4 1
241.0531 1438717.1 999
242.0368 8782 6
257.048 53330 37
269.0482 25800 17
//
