MassBank Record: AU151703

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Olanzapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151703
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.558 min AC$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 313.1502 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$SPLASH: splash10-0a4i-0090000000-81810b42dccae4ee9ab6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 169.0767 C11H9N2+ 2 169.076 4.11 173.0176 C9H5N2S+ 2 173.0168 4.82 179.0622 C9H11N2S+ 2 179.0637 -8.57 180.0692 C12H8N2+ 2 180.0682 5.72 181.0727 C12H9N2+ 1 181.076 -18.59 186.0385 C11H8NS+ 1 186.0372 7.1 198.0257 C11H6N2S+ 2 198.0246 5.62 212.0415 C12H8N2S+ 2 212.0403 5.93 213.0493 C12H9N2S+ 2 213.0481 5.67 214.0528 C11[13]CH9N2S+ 1 214.052 3.57 215.0459 C12H9N2[34]S+ 1 215.0444 6.87 215.0637 C12H11N2S+ 2 215.0637 -0.11 222.1036 C14H12N3+ 2 222.1026 4.57 223.1113 C14H13N3+ 2 223.1104 4.26 227.0646 C13H11N2S+ 2 227.0637 3.63 229.0819 C13H13N2S+ 1 229.0794 10.95 230.076 C12H12N3S+ 2 230.0746 5.7 239.0663 C14H11N2S+ 2 239.0637 10.89 241.069 C13H11N3S+ 2 241.0668 8.85 242.0768 C13H12N3S+ 2 242.0746 9.1 256.0919 C14H14N3S+ 2 256.0903 6.14 257.0948 C13[13]CH14N3S+ 1 257.0942 2.43 258.0892 C14H14N3[34]S+ 1 258.0866 9.75 282.1074 C16H16N3S+ 1 282.1059 5.1 283.109 C15[13]CH16N3S+ 1 283.1098 -2.99 284.1126 C15H16N4S+ 1 284.109 12.44 313.1495 C17H21N4S+ 1 313.1481 4.26 314.1519 C16[13]CH21N4S+ 1 314.152 -0.53 315.1464 C17H21N4[34]S+ 1 315.1445 6.12 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 169.0767 1676 19 173.0176 504 5 179.0622 468 5 180.0692 1796 20 181.0727 476 5 186.0385 616 7 198.0257 4584 52 212.0415 976 11 213.0493 15180 174 214.0528 2680 30 215.0459 1160 13 215.0637 1104 12 222.1036 908 10 223.1113 1252 14 227.0646 648 7 229.0819 504 5 230.076 2316 26 239.0663 1380 15 241.069 516 5 242.0768 1192 13 256.0919 86872 999 257.0948 13104 150 258.0892 3948 45 282.1074 13800 158 283.109 2520 28 284.1126 676 7 313.1495 13160 151 314.1519 2412 27 315.1464 716 8 //