MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003178

PENTOBARBITAL; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003178
RECORD_TITLE: PENTOBARBITAL; 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$NAME: PENTOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₃
CH$EXACT_MASS: 226.13174
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY WEXRUCMBJFQVBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023435

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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$SPLASH: splash10-004i-0090000000-0f97406e79f836abc074
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  180 1 10
  227 99.99 999
  228 12 120
//