ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008568
RECORD_TITLE: HEPTANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
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$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0006-9000000000-701ce932ab165d8e8bb5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  15 1.59 16
  26 1.66 17
  27 33.02 330
  28 13.17 132
  29 44.16 442
  39 20.54 205
  40 2.37 24
  41 55.47 555
  42 23.79 238
  43 99.99 999
  44 2.69 27
  51 1.51 15
  53 2.19 22
  55 9.05 91
  56 24.67 247
  57 46.32 463
  58 1.75 18
  70 17.72 177
  71 38.96 390
  72 1.91 19
  85 1.25 13
  100 9.03 90
//