ACCESSION: MSBNK-Athens_Univ-AU151702
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.633 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$FOCUSED_ION: BASE_PEAK 313.1501
MS$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$SPLASH: splash10-03di-0049000000-83ee647255e8d18f2b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  213.0501 C12H9N2S+ 1 213.0481 9.3
  230.0755 C12H12N3S+ 2 230.0746 3.93
  256.0916 C14H14N3S+ 2 256.0903 5.23
  257.0945 C13[13]CH14N3S+ 1 257.0942 1.2
  258.0884 C14H14N3[34]S+ 1 258.0866 6.93
  282.1071 C16H16N3S+ 1 282.1059 4.08
  283.1092 C15[13]CH16N3S+ 1 283.1098 -2.35
  311.1377 C17H19N4S+ 1 311.1325 16.59
  313.15 C17H21N4S+ 1 313.1481 5.91
  314.1523 C16[13]CH21N4S+ 1 314.152 0.92
  315.1477 C17H21N4[34]S+ 1 315.1445 10.25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  213.0501 1364 14
  230.0755 1960 20
  256.0916 38920 416
  257.0945 6260 67
  258.0884 2048 21
  282.1071 3820 40
  283.1092 724 7
  311.1377 560 5
  313.15 93300 999
  314.1523 17400 186
  315.1477 4088 43
//