ACCESSION: MSBNK-Athens_Univ-AU159806
RECORD_TITLE: Clobazam; LC-ESI-QTOF; MS2; CE: RAMP 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1598

CH$NAME: Clobazam
CH$NAME: 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.0665553
CH$SMILES: CN1c2ccc(cc2N(C(=O)CC1=O)c3ccccc3)Cl
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
CH$LINK: CAS 22316-47-8
CH$LINK: CHEBI 31413
CH$LINK: KEGG D01253
CH$LINK: PUBCHEM CID:2789
CH$LINK: INCHIKEY CXOXHMZGEKVPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2687
CH$LINK: COMPTOX DTXSID2046759

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.6-32.4 eV
AC$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 8.145 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$FOCUSED_ION: BASE_PEAK 301.0746
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0090000000-3b46d60abcc8dfacf4d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0207 C10H3NO+ 2 153.0209 -1.18
  181.0159 C11H3NO2+ 2 181.0158 0.61
  216.045 C12H9ClN2+ 2 216.0449 0.6
  223.0855 C14H11N2O+ 1 223.0866 -5.07
  224.0943 C14H12N2O+ 1 224.0944 -0.52
  225.0972 C13[13]CH12N2O+ 1 225.0983 -4.77
  233.0843 C13H14ClN2+ 2 233.084 1.49
  244.0392 C16H6NO2+ 2 244.0393 -0.29
  259.0637 C14H12ClN2O+ 1 259.0633 1.56
  260.0667 C14H13ClN2O+ 1 260.0711 -16.75
  261.0609 C16H9N2O2+ 2 261.0659 -19.16
  262.0633 C15[13]CH9N2O2+ 1 262.0698 -24.79
  301.0745 C16H14ClN2O2+ 1 301.0738 2.11
  302.0776 C15[13]CH14ClN2O2+ 1 302.0777 -0.55
  303.0719 C16H14[37]ClN2O2+ 1 303.0714 1.44
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  153.0207 3184 10
  181.0159 3508 11
  216.045 3008 9
  223.0855 1920 6
  224.0943 42184 138
  225.0972 4736 15
  233.0843 1652 5
  244.0392 2628 8
  259.0637 304352 999
  260.0667 56348 184
  261.0609 86256 283
  262.0633 8108 26
  301.0745 35816 117
  302.0776 8308 27
  303.0719 10308 33
//