ACCESSION: MSBNK-MSSJ-MSJ01980
RECORD_TITLE: Quetiapine; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 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 20230328-6.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$NAME: Quetiapine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₅N₃O₂S
CH$EXACT_MASS: 383.166736
CH$SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
CH$IUPAC: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
CH$LINK: CAS 111974-69-7
CH$LINK: CHEMSPIDER 4827
CH$LINK: INCHIKEY URKOMYMAXPYINW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5002

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.705 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 382.159459
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-9770000000-ba04ec9bac2904124c93
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.9 726 299
  60.9 403 166
  68.0 2426 999
  93.2 403 166
  118.0 628 259
  123.8 603 248
  134.0 403 166
  148.1 807 332
  150.1 807 332
  223.1 403 166
  224.8 1471 606
  235.2 807 332
  248.0 403 166
//