MassBank Record: AU151732

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Olanzapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151732
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1517

CH$NAME: Olanzapine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H20N4S CH$EXACT_MASS: 312.1408676 CH$SMILES: Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10442212 CH$LINK: COMPTOX DTXSID9023388 CH$LINK: PUBCHEM CID:135398745
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.153 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1133 MS$FOCUSED_ION: PRECURSOR_M/Z 335.1301 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00lr-0970000000-ebf3d027a50adec4af40 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0866 C7H12NNa+ 3 133.0862 2.79 215.1262 C10H16N4Na+ 3 215.1267 -2.34 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 133.0866 448 999 215.1262 392 874 //