MassBank Record: AU112103

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Chlorpromazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 methanol:water 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 //