ACCESSION: MSBNK-MSSJ-MSJ01974
RECORD_TITLE: Quetiapine; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 384.174013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0229-1390000000-1b87c146448bba4c8394
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41.3 8258 19
  42.3 16260 37
  44.3 5208 12
  45.3 41776 96
  54.2 4820 11
  68.3 6646 15
  70.3 58962 135
  88.3 5351 12
  96.3 6867 16
  117.3 4900 11
  118.3 5759 13
  139.2 40544 93
  151.2 12599 29
  158.1 4418 10
  164.3 8842 20
  166.1 4418 10
  177.1 58832 135
  178.2 146256 334
  180.3 7520 17
  183.1 131462 301
  184.1 12534 29
  192.3 7006 16
  193.1 4427 10
  194.1 17638 40
  204.2 17432 40
  205.2 9544 22
  206.1 8697 20
  209.1 112738 258
  210.1 253369 579
  218.3 8925 20
  219.3 29766 68
  221.2 436864 999
  226.2 6788 16
  232.3 20125 46
  245.2 7213 16
  247.2 136539 312
  251.1 10382 24
  253.2 48800 112
  263.2 6753 15
  277.2 4408 10
  279.1 10299 24
//