MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003170

HEPTABARBITAL; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003170
RECORD_TITLE: HEPTABARBITAL; 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$NAME: HEPTABARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈N₂O₃
CH$EXACT_MASS: 250.13174
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)C(C1)=CCCCC1
CH$IUPAC: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
CH$LINK: INCHIKEY PAZQYDJGLKSCSI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10198927

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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$SPLASH: splash10-0udi-0090000000-65df1d705dbf292d1920
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  135 1 10
  157 3 30
  221 6 60
  251 99.99 999
  252 15 150
  253 2 20
//