MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003185

SECOBARBITAL; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003185
RECORD_TITLE: SECOBARBITAL; 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

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CH$NAME: SECOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈N₂O₃
CH$EXACT_MASS: 238.13174
CH$SMILES: CCCC(C)C(CC=C)(C(=O)1)C(=O)NC(=O)N1
CH$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$LINK: INCHIKEY KQPKPCNLIDLUMF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6044145

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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

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PK$SPLASH: splash10-000i-0090000000-cd7b7b08df2b25a36a42
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  167 3 30
  168 4 40
  169 4 40
  195 2 20
  209 3 30
  239 99.99 999
  240 14 140
  241 1 10
//