ACCESSION: MSBNK-Athens_Univ-AU155701
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 10 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 1557

CH$NAME: Temazepam
CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.0665553
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS 846-50-4
CH$LINK: CHEBI 9435
CH$LINK: KEGG D00370
CH$LINK: PUBCHEM CID:5391
CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5198
CH$LINK: COMPTOX DTXSID8021309

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.4 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$FOCUSED_ION: BASE_PEAK 301.0737
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
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$SPLASH: splash10-0udi-0019000000-f9c9fe92391b593143eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  255.0679 C15H12ClN2+ 1 255.0684 -1.65
  256.0713 C14[13]CH12ClN2+ 1 256.0723 -3.55
  257.0652 C15H12[37]ClN2+ 1 257.066 -2.84
  283.0628 C16H12ClN2O+ 1 283.0633 -1.81
  284.0662 C16H13ClN2O+ 1 284.0711 -17.3
  285.0599 C16H12ClNO2+ 1 285.0551 16.74
  286.064 C15[13]CH12ClNO2+ 1 286.059 17.42
  301.0738 C16H14ClN2O2+ 1 301.0738 -0.19
  302.0765 C15[13]CH14ClN2O2+ 1 302.077 -1.66
  303.0714 C16H14[37]ClN2O2+ 1 303.0714 -0.19
  304.0737 C15[13]CH14[37]ClN2O2+ 1 304.0742 -1.64
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  255.0679 9280 44
  256.0713 1760 8
  257.0652 2280 10
  283.0628 31784 151
  284.0662 5236 24
  285.0599 8584 40
  286.064 1128 5
  301.0738 209652 999
  302.0765 38180 182
  303.0714 53900 256
  304.0737 6276 29
//