ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005321
RECORD_TITLE: HEPTANE; 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$NAME: HEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆
CH$EXACT_MASS: 100.12520
CH$SMILES: CCCCCCC
CH$IUPAC: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY IMNFDUFMRHMDMM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024127

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$SPLASH: splash10-0006-9000000000-f0cc7fc3d738a53fb2f4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  26 1.09 11
  27 19.26 193
  28 3.96 40
  29 30.55 306
  39 11.35 114
  40 2.05 21
  41 42.82 428
  42 22.16 222
  43 99.99 999
  44 3.14 31
  53 1.5 15
  55 9.57 96
  56 29.55 296
  57 48.91 489
  58 2.46 25
  70 22.02 220
  71 52.46 525
  72 3.01 30
  85 2.46 25
  100 24.49 245
  101 2.05 21
//