ACCESSION: MSBNK-MSSJ-MSJ03146
RECORD_TITLE: Thioridazine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.04.07
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 20230407-1.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$NAME: Thioridazine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₆N₂S₂
CH$EXACT_MASS: 370.153732
CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
CH$LINK: CAS 50-52-2
CH$LINK: CHEMSPIDER 5253
CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5452

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$CHROMATOGRAPHY: RETENTION_TIME 9.627 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 371.161009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9100000000-e9f7a5a081dfeaede4e1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.3 7386 23
  44.4 20484 63
  55.3 37780 116
  58.3 101856 313
  70.3 89611 275
  83.2 11268 35
  84.2 14849 46
  96.3 5779 18
  98.3 325014 999
  126.2 59784 184
  167.1 5941 18
  179.2 10531 32
  198.1 4305 13
  199.2 5220 16
  210.2 4060 12
  211.1 13230 41
  226.2 12630 39
  243.2 4978 15
//