ACCESSION: MSBNK-MSSJ-MSJ03129
RECORD_TITLE: Thiamylal; LC-ESI-QQ; MS; ESI; NEGATIVE
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$NAME: Thiamylal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₂H₁₈N₂O₂S
CH$EXACT_MASS: 254.108891
CH$SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
CH$IUPAC: InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
CH$LINK: CAS 77-27-0
CH$LINK: CHEMSPIDER 2297298
CH$LINK: INCHIKEY XLOMZPUITCYLMJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3032285

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.279 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0udi-0090000000-30cb1c31e7965d49673b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  253.1 3854876 999
  254.1 541392 140
  255.1 223156 58
  321.1 41686 11
//