ACCESSION: MSBNK-MSSJ-MSJ01924
RECORD_TITLE: Olanzapine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-5.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Olanzapine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₀N₄S
CH$EXACT_MASS: 312.140851
CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
CH$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: CHEMSPIDER 10442212
CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135398745

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.284 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 313.148128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a59-3290000000-a8c2e679acb0309b316b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.3 22912 79
  58.3 7755 27
  84.3 164092 562
  85.3 4245 15
  94.3 3116 11
  158.4 4055 14
  169.1 14776 51
  179.0 4023 14
  180.1 15244 52
  182.2 5306 18
  186.1 10150 35
  195.1 10691 37
  198.1 50202 172
  200.1 3239 11
  212.1 7087 24
  213.1 71786 246
  214.1 5866 20
  222.1 10307 35
  223.2 7459 26
  224.3 5361 18
  227.2 7988 27
  230.2 6075 21
  239.2 6736 23
  240.2 2915 10
  241.2 3711 13
  256.2 291455 999
  282.2 41815 143
  313.2 20650 71
//