ACCESSION: MSBNK-Athens_Univ-AU112102
RECORD_TITLE: Chlorpromazine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1121

CH$NAME: Chlorpromazine
CH$NAME: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉ClN₂S
CH$EXACT_MASS: 318.0957473
CH$SMILES: CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
CH$IUPAC: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
CH$LINK: CAS 50-53-3
CH$LINK: CHEBI 3647
CH$LINK: KEGG C06906
CH$LINK: PUBCHEM CID:2726
CH$LINK: INCHIKEY ZPEIMTDSQAKGNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2625
CH$LINK: COMPTOX DTXSID0022808

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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 319.0946
MS$FOCUSED_ION: PRECURSOR_M/Z 319.103
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 2.0.2

PK$SPLASH: splash10-014i-0019000000-0028b3984b4c35e44def
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  246.0075 C16H5ClN+ 4 246.0105 -12.14
  247.0114 C15[13]CH5ClN+ 1 247.0144 -12.15
  248.0047 C16H5[37]ClN+ 1 248.0081 -13.88
  274.0375 C14H11ClN2S+ 3 274.0326 17.88
  276.0354 C14H11[37]ClN2S+ 1 276.0302 18.68
  319.0999 C17H20ClN2S+ 1 319.103 -9.71
  320.1022 C16[13]CH20ClN2S+ 1 320.1069 -14.68
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  246.0075 7032 63
  247.0114 608 5
  248.0047 2048 18
  274.0375 3608 32
  276.0354 1244 11
  319.0999 111196 999
  320.1022 16500 148
//