ACCESSION: MSBNK-Eawag-EQ00274307
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2743
CH$NAME: Oxazepam
CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H11ClN2O2
CH$EXACT_MASS: 286.0509053
CH$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 D00464
CH$LINK: PUBCHEM CID:4616
CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4455
AC$INSTRUMENT: Q Exactive Plus
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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min
MS$FOCUSED_ION: BASE_PEAK 287.0581
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udj-8900000000-5641b5d9bf9c0d357658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.35
  51.0229 C4H3+ 1 51.0229 -0.3
  53.0021 C3HO+ 1 53.0022 -1.69
  53.0386 C4H5+ 1 53.0386 -0.47
  55.0178 C3H3O+ 1 55.0178 -1.26
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0385 C5H5+ 1 65.0386 -1.54
  66.0464 C5H6+ 1 66.0464 -0.04
  72.9838 C3H2Cl+ 1 72.984 -1.69
  74.015 C6H2+ 1 74.0151 -0.92
  75.0229 C6H3+ 1 75.0229 -0.89
  77.0385 C6H5+ 1 77.0386 -1.29
  86.9996 C4H4Cl+ 1 86.9996 0.26
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0416 C6H5N+ 1 91.0417 -0.59
  93.0573 C6H7N+ 1 93.0573 -0.01
  95.0491 C6H7O+ 1 95.0491 -0.5
  98.9996 C5H4Cl+ 1 98.9996 -0.41
  100.0181 C7H2N+ 1 100.0182 -0.78
  104.0494 C7H6N+ 1 104.0495 -0.69
  105.0447 C6H5N2+ 1 105.0447 -0.24
  110.9996 C6H4Cl+ 1 110.9996 0.2
  117.0447 C7H5N2+ 1 117.0447 -0.4
  118.0287 C7H4NO+ 2 118.0287 -0.17
  118.0525 C7H6N2+ 1 118.0525 -0.8
  123.9946 C6H3ClN+ 2 123.9949 -1.7
  129.01 C6H6ClO+ 1 129.0102 -1.17
  135.9948 C7H3ClN+ 2 135.9949 -0.36
  138.0109 C7H5ClN+ 1 138.0105 2.67
  139.0057 C6H4ClN2+ 2 139.0058 -0.39
  150.0465 C12H6+ 1 150.0464 0.9
  152.0619 C12H8+ 1 152.0621 -0.98
  153.0574 C11H7N+ 1 153.0573 0.56
  154.0054 C7H5ClNO+ 2 154.0054 0.19
  163.0056 C8H4ClN2+ 2 163.0058 -0.64
  164.0009 C10N2O+ 1 164.0005 2.18
  167.073 C12H9N+ 1 167.073 0.21
  178.0651 C13H8N+ 1 178.0651 -0.34
  179.0595 C12H7N2+ 1 179.0604 -4.74
  179.0734 C13H9N+ 1 179.073 2.24
  193.0759 C13H9N2+ 1 193.076 -0.59
  194.0838 C13H10N2+ 1 194.0838 -0.25
  195.0918 C13H11N2+ 1 195.0917 0.4
  205.076 C14H9N2+ 1 205.076 -0.23
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0151 1835476.6 84
  51.0229 4383216 201
  53.0021 508262.8 23
  53.0386 6631199.5 304
  55.0178 310434.5 14
  63.0229 1611909.9 74
  65.0385 1055119.1 48
  66.0464 2182857.5 100
  72.9838 1083004.6 49
  74.015 735747 33
  75.0229 5029508.5 231
  77.0385 4597168 211
  86.9996 603556.8 27
  90.0338 3048762.8 140
  91.0416 2641281.8 121
  93.0573 11617071 533
  95.0491 21743476 999
  98.9996 3199331.8 146
  100.0181 8794274 404
  104.0494 13971669 641
  105.0447 6073462.5 279
  110.9996 855341.7 39
  117.0447 781360.8 35
  118.0287 2944017.8 135
  118.0525 6580741 302
  123.9946 657480 30
  129.01 3412391.8 156
  135.9948 2235352.5 102
  138.0109 790819.7 36
  139.0057 3474859.5 159
  150.0465 866761 39
  152.0619 2721120.2 125
  153.0574 227720.3 10
  154.0054 1122936.2 51
  163.0056 3114814.5 143
  164.0009 5637552 259
  167.073 437911.6 20
  178.0651 2112932 97
  179.0595 853353.1 39
  179.0734 573659.6 26
  193.0759 1167389.4 53
  194.0838 2760034.5 126
  195.0918 1566809.1 71
  205.076 3109664.2 142
//
