ACCESSION: MSBNK-UFZ-WANA0608237762PH
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0udl-1940000000-edd01ee0ca51230f894b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.08
  79.0542 C6H7+ 1 79.0542 -0.84
  90.0342 C6H4N+ 1 90.0338 3.95
  92.0496 C6H6N+ 1 92.0495 1.53
  93.0574 C6H7N+ 1 93.0573 1.02
  98.9998 C5H4Cl+ 1 98.9996 1.85
  104.0496 C7H6N+ 1 104.0495 0.9
  105.0447 C6H5N2+ 1 105.0447 -0.03
  110.9998 C6H4Cl+ 1 110.9996 2.02
  117.0448 C7H5N2+ 1 117.0447 0.5
  118.0526 C7H6N2+ 1 118.0525 0.63
  126.0106 C6H5ClN+ 2 126.0105 0.89
  128.0263 C6H7ClN+ 2 128.0262 0.82
  129.0448 C8H5N2+ 1 129.0447 0.91
  138.0107 C7H5ClN+ 2 138.0105 1.09
  139.0059 C6H4ClN2+ 2 139.0058 0.77
  151.0543 C12H7+ 1 151.0542 0.66
  152.014 C7H5ClN2+ 1 152.0136 2.74
  152.062 C12H8+ 1 152.0621 -0.25
  153.0215 C7H6ClN2+ 2 153.0214 0.92
  156.0212 C7H7ClNO+ 2 156.0211 0.62
  163.0059 C8H4ClN2+ 2 163.0058 1.01
  164.0012 C10N2O+ 1 164.0005 3.9
  166.0056 C8H5ClNO+ 2 166.0054 0.86
  178.0652 C13H8N+ 1 178.0651 0.48
  179.0005 C8H4ClN2O+ 2 179.0007 -0.79
  179.0608 C12H7N2+ 1 179.0604 2.62
  179.0733 C13H9N+ 1 179.073 2.09
  180.081 C13H10N+ 1 180.0808 1.49
  181.0164 C8H6ClN2O+ 2 181.0163 0.49
  181.0891 C13H11N+ 1 181.0886 2.58
  194.0839 C13H10N2+ 1 194.0838 0.2
  195.0918 C13H11N2+ 1 195.0917 0.83
  205.0762 C14H9N2+ 1 205.076 0.93
  206.0841 C14H10N2+ 1 206.0838 1.09
  214.042 C13H9ClN+ 1 214.0418 0.83
  224.0257 C14H7ClN+ 1 224.0262 -1.87
  229.0529 C13H10ClN2+ 1 229.0527 0.95
  231.0685 C13H12ClN2+ 1 231.0684 0.56
  239.0371 C14H8ClN2+ 1 239.0371 0
  240.0459 C14H9ClN2+ 1 240.0449 4.39
  241.0529 C14H10ClN2+ 1 241.0527 0.96
  257.0479 C14H10ClN2O+ 1 257.0476 1.04
  269.0484 C15H10ClN2O+ 1 269.0476 3.07
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.0386 14061.3 26
  79.0542 7179.5 13
  90.0342 1952.6 3
  92.0496 1906.5 3
  93.0574 104792.7 200
  98.9998 2339.2 4
  104.0496 523357.3 999
  105.0447 11184.1 21
  110.9998 2290.5 4
  117.0448 3126.6 5
  118.0526 33563.8 64
  126.0106 16976.6 32
  128.0263 90674.3 173
  129.0448 2509.9 4
  138.0107 48132.4 91
  139.0059 23704.8 45
  151.0543 3204.1 6
  152.014 4498.7 8
  152.062 4294.9 8
  153.0215 124668.4 237
  156.0212 1391.8 2
  163.0059 199720.5 381
  164.0012 20672 39
  166.0056 14496.3 27
  178.0652 7498.8 14
  179.0005 3450.7 6
  179.0608 1591.7 3
  179.0733 8220.5 15
  180.081 1889.6 3
  181.0164 4399.6 8
  181.0891 1363.4 2
  194.0839 1257.1 2
  195.0918 29182.3 55
  205.0762 19965.1 38
  206.0841 8660.8 16
  214.042 20361.9 38
  224.0257 1271.9 2
  229.0529 38544.4 73
  231.0685 30219.2 57
  239.0371 4631.9 8
  240.0459 1312.1 2
  241.0529 467022.5 891
  257.0479 23511.8 44
  269.0484 2394 4
//