ACCESSION: MSBNK-Eawag-EQ369702
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3697

CH$NAME: Olanzapine
CH$NAME: 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₄S
CH$EXACT_MASS: 312.14087
CH$SMILES: CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C
CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
CH$LINK: CAS 132539-06-1
CH$LINK: CHEBI 7735
CH$LINK: PUBCHEM CID:4585
CH$LINK: INCHIKEY WXPNDRBBWZMPQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4424

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.1474
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-08fr-1059000000-01bd55b8e70312451862
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  84.0808 C5H10N+ 1 84.0808 -0.19
  85.076 C4H9N2+ 1 85.076 -0.76
  99.0919 C5H11N2+ 1 99.0917 2.27
  198.024 C11H6N2S+ 1 198.0246 -2.98
  213.0481 C12H9N2S+ 1 213.0481 -0.12
  215.0638 C12H11N2S+ 1 215.0637 0.44
  230.0747 C12H12N3S+ 1 230.0746 0.28
  239.0637 C14H11N2S+ 1 239.0637 -0.36
  242.074 C13H12N3S+ 1 242.0746 -2.7
  254.0753 C14H12N3S+ 1 254.0746 2.5
  256.0902 C14H14N3S+ 1 256.0903 -0.21
  282.106 C16H16N3S+ 1 282.1059 0.05
  311.1328 C17H19N4S+ 1 311.1325 1.05
  313.148 C17H21N4S+ 1 313.1481 -0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0652 221854.1 1
  84.0808 44793128 204
  85.076 1766618.8 8
  99.0919 281967.1 1
  198.024 468638.3 2
  213.0481 1885332.9 8
  215.0638 557706.9 2
  230.0747 6808795 31
  239.0637 694647.1 3
  242.074 342803.2 1
  254.0753 270660.1 1
  256.0902 125164008 572
  282.106 9218778 42
  311.1328 245411.9 1
  313.148 218480768 999
//