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MassBank Record: JP003171

HEXETHAL; CI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP003171
RECORD_TITLE: HEXETHAL; 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$NAME: HEXETHAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H20N2O3
CH$EXACT_MASS: 240.14739
CH$SMILES: CCCCCCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY PSTVHRSUNBSVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30227809

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$SPLASH: splash10-0006-0090000000-2f097df2bd1553b92623
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  156 1 10
  215 2 20
  233 3 30
  241 99.99 999
  242 14 140
  243 2 20
//

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