ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003155
RECORD_TITLE: BARBITAL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂N₂O₃
CH$EXACT_MASS: 184.08479
CH$SMILES: CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: INCHIKEY FTOAOBMCPZCFFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022643

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-000i-0900000000-90fb45d882d2c3ed038f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  113 2 20
  180 1 10
  185 99.99 999
  186 10 100
  187 1 10
//