ACCESSION: MSBNK-Athens_Univ-AU112104
RECORD_TITLE: Chlorpromazine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.103
MS$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$SPLASH: splash10-03dj-0090000000-649e773296a3ecec2b04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.0379 C12H8NS+ 2 198.0372 3.36
  205.0884 C15H11N+ 3 205.0886 -1.14
  206.0971 C15H12N+ 3 206.0964 3.14
  210.0365 C13H8NS+ 2 210.0372 -3.35
  211.0448 C13H9NS+ 2 211.045 -0.97
  212.0491 C16H6N+ 3 212.0495 -1.84
  213.0358 C10H12ClNS+ 2 213.0373 -7.32
  214.0418 C13H9ClN+ 2 214.0418 -0.23
  215.0466 C12[13]CH9ClN+ 1 215.0457 4.2
  216.039 C13H9[37]ClN+ 1 216.0394 -1.88
  217.0428 C11H9N2OS+ 7 217.043 -1.05
  224.0529 C14H10NS+ 2 224.0528 0.3
  233.0061 C12H8ClNS+ 4 233.006 0.07
  234.0098 C15H5ClN+ 3 234.0105 -2.93
  235.0039 C14H4ClN2+ 2 235.0058 -7.76
  238.0687 C15H12NS+ 1 238.0685 0.71
  239.0764 C15H13NS+ 1 239.0763 0.12
  240.0773 C14[13]CH13NS+ 1 240.0802 -12.01
  241.0678 C12H16ClNS+ 3 241.0686 -3.66
  246.014 C13H9ClNS+ 3 246.0139 0.5
  247.0182 C12[13]CH9ClNS+ 1 247.0178 1.67
  248.0104 C13H9[37]ClNS+ 1 248.0115 -4.4
  274.0478 C15H13ClNS+ 3 274.0452 9.64
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  198.0379 724 54
  205.0884 352 26
  206.0971 968 73
  210.0365 476 35
  211.0448 4760 359
  212.0491 592 44
  213.0358 1164 87
  214.0418 13244 999
  215.0466 1660 125
  216.039 3192 240
  217.0428 588 44
  224.0529 516 38
  233.0061 2840 214
  234.0098 680 51
  235.0039 740 55
  238.0687 884 66
  239.0764 6456 486
  240.0773 612 46
  241.0678 672 50
  246.014 9308 702
  247.0182 1144 86
  248.0104 2872 216
  274.0478 400 30
//