ACCESSION: MSBNK-MSSJ-MSJ01855
RECORD_TITLE: Amobarbital; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-3.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$NAME: Amobarbital
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₁₈N₂O₃
CH$EXACT_MASS: 226.131735
CH$SMILES: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 57-43-2
CH$LINK: CHEMSPIDER 2079
CH$LINK: INCHIKEY VIROVYVQCGLCII-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2164

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$CHROMATOGRAPHY: RETENTION_TIME 8.536 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-004i-0090000000-d31fb6d9f00ed8d56db9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  225.1 2716714 999
  226.2 332693 122
  227.2 30315 11
  293.1 112230 41
  309.1 45861 17
  473.3 46161 17
  541.3 27774 10
//