ACCESSION: MSBNK-Athens_Univ-AU160802
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1608

CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEMSPIDER 2908
CH$LINK: COMPTOX DTXSID4020406

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 285.0786
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000i-0090000000-bece36773a183e23bfff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0407 C11H6O+ 2 154.0413 -3.9
  156.0377 C2H9ClN4O2+ 1 156.0409 -20.47
  182.0358 C9H9ClNO+ 1 182.0367 -4.96
  193.0877 C14H11N+ 1 193.0886 -4.52
  222.1145 C15H14N2+ 1 222.1151 -2.84
  228.0569 C14H11ClN+ 1 228.0575 -2.46
  257.0838 C15H14ClN2+ 1 257.084 -0.74
  258.087 C16H10N4+ 1 258.09 -11.7
  259.0806 C15H14ClNO+ 1 259.0758 18.53
  285.0793 C16H14ClN2O+ 1 285.0789 1.19
  286.0819 C15[13]CH14ClN2O+ 1 286.082 -0.35
  287.0763 C16H14[37]ClNO2+ 1 287.0764 -0.35
  288.0792 C15[13]CH13[37]ClN4O+ 1 288.0793 -0.35
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  154.0407 54672 21
  156.0377 15900 6
  182.0358 22232 8
  193.0877 26692 10
  222.1145 42788 16
  228.0569 38476 15
  257.0838 107812 42
  258.087 15132 5
  259.0806 27248 10
  285.0793 2522668 999
  286.0819 410492 163
  287.0763 647056 256
  288.0792 49072 19
//