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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006101

3-METHYL-3-PENTANOL; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006101
RECORD_TITLE: 3-METHYL-3-PENTANOL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYL-3-PENTANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H14O
CH$EXACT_MASS: 102.10447
CH$SMILES: CCC(C)(O)CC
CH$IUPAC: InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
CH$LINK: INCHIKEY FRDAATYAJDYRNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021755

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-000i-9000000000-e62221fa110a0df694d4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69 2.05 21
  73 45.74 457
  74 1.96 20
  84 3.95 40
  85 99.99 999
  86 10.75 108
  87 6.19 62
  91 1.08 11
  101 0.76 8
  102 0.11 1
  103 1.8 18
//

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