ACCESSION: MSBNK-Athens_Univ-AU112105
RECORD_TITLE: Chlorpromazine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.1029
MS$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$SPLASH: splash10-03di-0190000000-7404aac4e28621b4f60a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0616 C12H8+ 2 152.0621 -2.97
  154.0637 C11H8N+ 3 154.0651 -9.25
  166.0631 C12H8N+ 3 166.0651 -12.2
  167.0721 C12H9N+ 3 167.073 -4.91
  177.0569 C13H7N+ 3 177.0573 -2.04
  178.0653 C13H8N+ 2 178.0651 0.73
  179.0712 C13H9N+ 3 179.073 -9.56
  184.034 C12H8S+ 2 184.0341 -0.71
  198.0377 C12H8NS+ 2 198.0372 2.69
  201.0346 C12H8ClN+ 2 201.034 3.16
  204.0805 C15H10N+ 3 204.0808 -1.26
  205.0901 C15H11N+ 2 205.0886 7.37
  206.0954 C15H12N+ 4 206.0964 -5.1
  207.1021 C15H13N+ 4 207.1043 -10.2
  210.0376 C13H8NS+ 2 210.0372 1.86
  211.0448 C13H9NS+ 2 211.045 -1.13
  212.0294 C10H11ClNS+ 3 212.0295 -0.72
  212.0493 C12[13]CH9NS+ 1 212.0489 1.82
  214.0416 C13H9ClN+ 2 214.0418 -1
  215.0448 C12[13]CH9ClN+ 1 215.0457 -4.16
  216.0392 C13H9[37]ClN+ 1 216.0394 -1.05
  217.0415 C12[13]CH9[37]ClN+ 1 217.0428 -5.6
  223.0455 C14H9NS+ 2 223.045 2.22
  224.0529 C14H10NS+ 2 224.0528 0.04
  233.0059 C12H8ClNS+ 3 233.006 -0.67
  234.0093 C15H5ClN+ 3 234.0105 -5.06
  235.0038 C14H4ClN2+ 2 235.0058 -8.37
  238.0687 C15H12NS+ 1 238.0685 0.8
  239.0763 C15H13NS+ 1 239.0763 -0.18
  246.0142 C13H9ClNS+ 3 246.0139 1.39
  248.0106 C15H5ClN2+ 2 248.0136 -11.87
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  152.0616 576 26
  154.0637 452 20
  166.0631 308 13
  167.0721 804 36
  177.0569 608 27
  178.0653 716 32
  179.0712 532 24
  184.034 508 23
  198.0377 2800 127
  201.0346 868 39
  204.0805 636 28
  205.0901 524 23
  206.0954 1656 75
  207.1021 564 25
  210.0376 1512 68
  211.0448 8276 376
  212.0294 336 15
  212.0493 1392 63
  214.0416 21980 999
  215.0448 2840 129
  216.0392 4372 198
  217.0415 468 21
  223.0455 332 15
  224.0529 916 41
  233.0059 1572 71
  234.0093 396 17
  235.0038 412 18
  238.0687 1360 61
  239.0763 1944 88
  246.0142 2520 114
  248.0106 864 39
//