ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006105
RECORD_TITLE: 2-HEPTANOL; 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$NAME: 2-HEPTANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆O
CH$EXACT_MASS: 116.12012
CH$SMILES: CCCCCC(C)O
CH$IUPAC: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
CH$LINK: INCHIKEY CETWDUZRCINIHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1047158

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$SPLASH: splash10-0002-9100000000-da2f4c30d4952dd54c80
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69 3.48 35
  70 6.39 64
  72 4.5 45
  83 10.05 101
  85 1.93 19
  97 10.28 103
  98 9.91 99
  99 99.99 999
  100 7.84 78
  101 4 40
  115 4.52 45
  116 0.35 4
  117 1.21 12
//