ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007701
RECORD_TITLE: 1-HEPTANOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KYOTO INSTITUTE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 1-HEPTANOL
CH$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$LINK: CAS 111-70-6
CH$LINK: INCHIKEY BBMCTIGTTCKYKF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021937

AC$INSTRUMENT: SHIMADZU QP-1000
AC$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$SPLASH: splash10-052f-9000000000-89db7fcf8c9317d5c811
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  40 6 60
  41 99.99 999
  42 59.9 599
  43 8.13 81
  44 7.7 77
  45 6.4 64
  51 1.2 12
  53 0.38 4
  54 5.4 54
  55 64.6 646
  56 76.6 766
  57 2.27 23
  58 1.3 13
  59 0.5 5
  65 0.4 4
  67 0.2 2
  68 9.3 93
  69 35.4 354
  70 63.3 633
  71 0.47 5
  72 0.3 3
  73 1.6 16
  77 0.3 3
  79 0.04 0
  81 0.7 7
  82 0.3 3
  83 4.7 47
  84 0.05 1
  85 0.6 6
  86 0.3 3
  87 0.2 2
  97 0.05 1
  98 1.2 12
  99 0.3 3
//