ACCESSION: MSBNK-Eawag-EQ00274309
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0udi-9200000000-c86a555413c5d012230d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.19
  51.0229 C4H3+ 1 51.0229 -0.3
  52.0181 C3H2N+ 1 52.0182 -1.74
  53.0021 C3HO+ 1 53.0022 -1.97
  53.0386 C4H5+ 1 53.0386 -0.33
  61.9792 CHClN+ 1 61.9792 -0.79
  63.0229 C5H3+ 1 63.0229 -0.9
  64.0181 C4H2N+ 1 64.0182 -1.35
  64.0307 C5H4+ 1 64.0308 -0.32
  65.0022 C4HO+ 1 65.0022 -0.36
  65.0385 C5H5+ 1 65.0386 -0.83
  66.0464 C5H6+ 1 66.0464 -0.51
  72.9839 C3H2Cl+ 1 72.984 -0.96
  74.015 C6H2+ 1 74.0151 -0.82
  75.0229 C6H3+ 1 75.0229 -0.99
  76.0181 C5H2N+ 1 76.0182 -1.19
  76.0306 C6H4+ 1 76.0308 -2.13
  77.0385 C6H5+ 1 77.0386 -1.19
  81.0333 C5H5O+ 1 81.0335 -1.77
  84.9839 C4H2Cl+ 1 84.984 -0.42
  90.0338 C6H4N+ 1 90.0338 -0.38
  91.0417 C6H5N+ 1 91.0417 0.25
  92.0494 C6H6N+ 1 92.0495 -0.55
  93.0573 C6H7N+ 1 93.0573 0.16
  95.0491 C6H7O+ 1 95.0491 -0.5
  99.0103 C7HN+ 1 99.0104 -0.83
  100.0181 C7H2N+ 1 100.0182 -0.78
  104.0492 C7H6N+ 1 104.0495 -2.23
  105.0447 C6H5N2+ 1 105.0447 0.12
  108.9839 C6H2Cl+ 1 108.984 -0.53
  115.0542 C9H7+ 1 115.0542 -0.48
  118.0288 C7H4NO+ 2 118.0287 0.41
  118.0523 C7H6N2+ 1 118.0525 -1.84
  126.0463 C10H6+ 1 126.0464 -0.96
  139.0544 C11H7+ 1 139.0542 1.28
  140.0495 C10H6N+ 1 140.0495 -0.1
  150.0463 C12H6+ 1 150.0464 -0.53
  169.0646 C12H9O+ 2 169.0648 -1.26
  177.0571 C13H7N+ 1 177.0573 -1.13
  179.0601 C12H7N2+ 1 179.0604 -1.58
  192.0686 C13H8N2+ 1 192.0682 2.08
  193.0764 C13H9N2+ 1 193.076 2.01
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0151 7963464 497
  51.0229 15994282 999
  52.0181 485268.8 30
  53.0021 386759 24
  53.0386 2593066.8 161
  61.9792 664556.5 41
  63.0229 4097749 255
  64.0181 823386.3 51
  64.0307 651442.8 40
  65.0022 475701 29
  65.0385 2684963.5 167
  66.0464 3512726.5 219
  72.9839 3474519 217
  74.015 5464222.5 341
  75.0229 6929563 432
  76.0181 399493.5 24
  76.0306 560699.9 35
  77.0385 4427291 276
  81.0333 317963.8 19
  84.9839 1001565.9 62
  90.0338 1144235.6 71
  91.0417 2790344.2 174
  92.0494 882636.2 55
  93.0573 1862938.9 116
  95.0491 8152646 509
  99.0103 4905288.5 306
  100.0181 8312673.5 519
  104.0492 519699.5 32
  105.0447 2323782.8 145
  108.9839 386475.4 24
  115.0542 614443.1 38
  118.0288 709293.6 44
  118.0523 533121.6 33
  126.0463 1082472.2 67
  139.0544 1401691.4 87
  140.0495 1095878 68
  150.0463 4064996.8 253
  169.0646 1642781 102
  177.0571 1347346.1 84
  179.0601 547688.9 34
  192.0686 788702.9 49
  193.0764 270276.2 16
//
