ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000283
RECORD_TITLE: 1-HEPTANOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 1-HEPTANOL
CH$NAME: HEPTYL ALCOHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆O
CH$EXACT_MASS: 116.12012
CH$SMILES: CCCCCCCO
CH$IUPAC: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
CH$LINK: INCHIKEY BBMCTIGTTCKYKF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021937

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0596-9000000000-93440ca41816ed93e8b5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 2.3 23
  19 1.4 14
  26 1.5 15
  27 3.05 31
  28 8.8 88
  29 36.1 361
  30 1.2 12
  31 3.37 34
  39 19.5 195
  40 3.9 39
  41 81.5 815
  42 5.18 52
  43 71.5 715
  44 2.9 29
  45 4.8 48
  51 0.11 1
  53 3.8 38
  54 6 60
  55 72 720
  56 9.44 94
  57 24 240
  67 2.1 21
  68 15.3 153
  69 5.12 51
  70 99.99 999
  71 5.9 59
  72 2.1 21
  83 0.83 8
  97 1.2 12
  98 9 90
  99 1 10
//