MassBank Record: AU151708

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Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151708
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.706 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1487 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$SPLASH: splash10-03di-0049000000-4b7427c44443aab6c7a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 213.0469 C12H9N2S+ 2 213.0481 -5.74 230.0736 C12H12N3S+ 2 230.0746 -4.52 256.0895 C14H14N3S+ 2 256.0903 -2.99 257.0923 C13[13]CH14N3S+ 1 257.0942 -7.33 258.0862 C14H14N3[34]S+ 1 258.0866 -1.57 282.105 C16H16N3S+ 1 282.1059 -3.33 313.1479 C17H21N4S+ 1 313.1481 -0.62 314.1505 C16[13]CH21N4S+ 1 314.152 -4.78 315.1455 C17H21N4[34]S+ 1 315.1445 3.32 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 213.0469 28000 12 230.0736 35624 15 256.0895 1024732 453 257.0923 128444 56 258.0862 29300 12 282.105 68204 30 313.1479 2257628 999 314.1505 411684 182 315.1455 73840 32 //