MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003180

PHENOBARBITAL; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003180
RECORD_TITLE: PHENOBARBITAL; 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$NAME: PHENOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021122

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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$SPLASH: splash10-001i-0090000000-55265fc1e12027dc6454
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121 2 20
  139 1 10
  181 1 10
  204 2 20
  232 2 20
  233 99.99 999
  234 15 150
  235 2 20
//