MassBank Record: AU112104

Home Search Record Index Data Privacy Imprint


Chlorpromazine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: 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 methanol:water 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 //