ACCESSION: MSBNK-Athens_Univ-AU112103
RECORD_TITLE: Chlorpromazine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.1027
MS$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$SPLASH: splash10-0002-0090000000-800bf68c2158920c3f30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0455 C13H9NS+ 2 211.045 2.39
  214.0417 C13H9ClN+ 2 214.0418 -0.52
  215.0473 C13H10ClN+ 4 215.0496 -10.7
  216.0398 C13H9[37]ClN+ 1 216.0394 1.97
  233.0066 C12H8ClNS+ 4 233.006 2.56
  234.01 C15H5ClN+ 3 234.0105 -2.33
  235.0043 C14H4ClN2+ 2 235.0058 -6.05
  238.0694 C15H12NS+ 1 238.0685 3.77
  239.0766 C15H13NS+ 1 239.0763 1.13
  240.0803 C14[13]CH13NS+ 1 240.0802 0.39
  241.0673 C12H16ClNS+ 3 241.0686 -5.45
  246.014 C13H9ClNS+ 3 246.0139 0.35
  247.0172 C12[13]CH9ClNS+ 1 247.0178 -2.36
  248.0111 C13H9[37]ClNS+ 1 248.0115 -1.32
  274.0463 C15H13ClNS+ 2 274.0452 3.99
  276.0433 C17H9ClN2+ 2 276.0449 -5.6
  319.1039 C17H20ClN2S+ 1 319.103 2.81
  320.0989 C16H19ClN3S+ 1 320.0983 1.87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  211.0455 1012 63
  214.0417 3316 207
  215.0473 596 37
  216.0398 808 50
  233.0066 1788 111
  234.01 408 25
  235.0043 604 37
  238.0694 464 29
  239.0766 9112 570
  240.0803 1184 74
  241.0673 1136 71
  246.014 15960 999
  247.0172 2232 139
  248.0111 4628 289
  274.0463 2372 148
  276.0433 696 43
  319.1039 1936 121
  320.0989 444 27
//