ACCESSION: MSBNK-Eawag-EQ00262603
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 45%; 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 2626
CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716407
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: CHEBI 49575
CH$LINK: KEGG C06948
CH$LINK: PUBCHEM CID:3016
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2908
AC$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 45 % (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 8.885 min
MS$FOCUSED_ION: BASE_PEAK 285.079
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09
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: splash10-000i-0490000000-364fca6d562c440869e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.85
  91.0543 C7H7+ 1 91.0542 0.38
  105.0335 C7H5O+ 2 105.0335 0.44
  117.0573 C8H7N+ 1 117.0573 0.3
  147.0679 C9H9NO+ 2 147.0679 0.32
  154.0417 C8H9ClN+ 2 154.0418 -0.37
  167.0133 C8H6ClNO+ 1 167.0132 0.57
  172.063 C10H8N2O+ 1 172.0631 -0.72
  179.037 C9H8ClN2+ 2 179.0371 -0.27
  180.021 C9H7ClNO+ 1 180.0211 -0.22
  182.0366 C9H9ClNO+ 1 182.0367 -0.77
  193.0886 C14H11N+ 1 193.0886 -0.13
  216.0574 C13H11ClN+ 2 216.0575 -0.1
  221.107 C15H13N2+ 1 221.1073 -1.59
  222.1151 C15H14N2+ 1 222.1151 -0.33
  226.0419 C14H9ClN+ 1 226.0418 0.45
  227.05 C14H10ClN+ 1 227.0496 1.74
  228.0573 C14H11ClN+ 1 228.0575 -0.45
  230.0736 C14H13ClN+ 1 230.0731 2.11
  241.0523 C14H10ClN2+ 1 241.0527 -1.7
  242.0596 C14H11ClN2+ 1 242.0605 -3.7
  255.0681 C15H12ClN2+ 1 255.0684 -1.08
  257.0838 C15H14ClN2+ 1 257.084 -0.68
  285.0789 C16H14ClN2O+ 1 285.0789 -0.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.0287 976884.4 12
  91.0543 3756953.8 49
  105.0335 6427552 84
  117.0573 764250.5 10
  147.0679 1306988 17
  154.0417 33671264 443
  167.0133 2720741.5 35
  172.063 2662670.8 35
  179.037 3050891.2 40
  180.021 3134904.8 41
  182.0366 8995427 118
  193.0886 16495389 217
  216.0574 1185291.4 15
  221.107 2297690.5 30
  222.1151 20566170 271
  226.0419 821050.2 10
  227.05 1584855.4 20
  228.0573 18412008 242
  230.0736 1009487.6 13
  241.0523 2452633.2 32
  242.0596 849770.1 11
  255.0681 2059078 27
  257.0838 25677102 338
  285.0789 75810112 999
//
