MassBank Record: AU112204

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Haloperidol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU112204
RECORD_TITLE: Haloperidol; 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 1122

CH$NAME: Haloperidol CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23ClFNO2 CH$EXACT_MASS: 375.1401349 CH$SMILES: c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: CHEBI 5613 CH$LINK: KEGG C01814 CH$LINK: PUBCHEM CID:3559 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3438 CH$LINK: COMPTOX DTXSID4034150
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 7.6 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$FOCUSED_ION: BASE_PEAK 376.1476 MS$FOCUSED_ION: PRECURSOR_M/Z 376.1474 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$SPLASH: splash10-01b9-0900000000-720c0a4f1130b4237f32 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0238 C7H4FO+ 4 123.0241 -2.44 124.0275 C6[13]CH4FO+ 1 124.028 -4.09 163.0552 C10H8FO+ 4 163.0554 -0.99 165.0707 C10H10FO+ 4 165.071 -2 166.074 C12[13]CH9+ 1 166.0738 1.5 206.0979 C12H13FNO+ 3 206.0976 1.75 358.1375 C21H22ClFNO+ 1 358.1368 1.72 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 123.0238 137500 959 124.0275 6780 47 163.0552 812 5 165.0707 143128 999 166.074 9904 69 206.0979 3196 22 358.1375 1432 9 //