MassBank Record: AU151709

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Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151709
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.732 min AC$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 313.1473 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$SPLASH: splash10-0a4i-0090000000-0a8c9da106a577bb7b7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 169.0747 C11H9N2+ 1 169.076 -7.7 180.067 C12H8N2+ 1 180.0682 -6.9 186.0361 C11H8NS+ 2 186.0372 -5.92 198.0235 C11H6N2S+ 2 198.0246 -5.89 212.0387 C12H8N2S+ 2 212.0403 -7.32 213.0472 C12H9N2S+ 2 213.0481 -4.21 214.0502 C11[13]CH9N2S+ 1 214.052 -8.46 215.0429 C12H9N2[34]S+ 1 215.0444 -7.18 215.0619 C15H7N2+ 2 215.0604 6.86 222.1008 C14H12N3+ 2 222.1026 -7.79 223.1083 C14H13N3+ 2 223.1104 -9.35 227.0622 C13H11N2S+ 2 227.0637 -6.88 230.0734 C12H12N3S+ 2 230.0746 -5.26 239.062 C17H7N2+ 2 239.0604 6.83 242.0729 C16H8N3+ 2 242.0713 6.87 256.0895 C14H14N3S+ 2 256.0903 -3.04 257.0925 C13[13]CH14N3S+ 1 257.0942 -6.63 258.0865 C14H14N3[34]S+ 1 258.0866 -0.45 282.1051 C16H16N3S+ 1 282.1059 -3.1 283.1075 C15[13]CH16N3S+ 1 283.1098 -8.34 313.1473 C17H21N4S+ 1 313.1481 -2.76 314.1497 C16[13]CH21N4S+ 1 314.152 -7.61 315.1442 C17H21N4[34]S+ 1 315.1445 -1.04 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 169.0747 24528 13 180.067 23568 13 186.0361 10096 5 198.0235 61968 34 212.0387 13612 7 213.0472 267144 150 214.0502 30488 17 215.0429 9064 5 215.0619 14060 7 222.1008 11340 6 223.1083 18028 10 227.0622 10536 5 230.0734 28184 15 239.062 16516 9 242.0729 9612 5 256.0895 1776968 999 257.0925 236624 133 258.0865 47596 26 282.1051 208236 117 283.1075 33168 18 313.1473 204172 114 314.1497 37144 20 315.1442 10108 5 //