MassBank Record: AU151707

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Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151707
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.25
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: CHEBI 7735 CH$LINK: KEGG C07322 CH$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 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.731 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1483 MS$FOCUSED_ION: PRECURSOR_M/Z 313.1481 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0009000000-cb9da090a925e38bb055 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 256.0897 C14H14N3S+ 2 256.0903 -2.47 311.1327 C17H19N4S+ 1 311.1325 0.67 313.1487 C17H21N4S+ 1 313.1481 1.93 314.1516 C16[13]CH21N4S+ 1 314.152 -1.56 315.1464 C17H21N4[34]S+ 1 315.1445 6.03 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 256.0897 18248 9 311.1327 10660 5 313.1487 2009660 999 314.1516 365864 181 315.1464 62944 31 //