ACCESSION: MSBNK-MSSJ-MSJ03085
RECORD_TITLE: Secobarbital; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 V; [M-H]-
DATE: 2023.04.05
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 20230406-2.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$NAME: Secobarbital
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₂H₁₈N₂O₃
CH$EXACT_MASS: 238.131735
CH$SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
CH$IUPAC: InChI=1S/C12H18N2O3/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$LINK: CAS 76-73-3
CH$LINK: CHEMSPIDER 5005
CH$LINK: INCHIKEY KQPKPCNLIDLUMF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5193

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.845 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 237.124458
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9110000000-245f9ec50d918860d154
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.1 156489 999
  85.0 8040 51
  150.1 2052 13
  166.9 2236 14
  194.1 18833 120
  237.1 29820 190
//