ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006426
RECORD_TITLE: P-CRESYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: P-CRESYL HEPTANOATE
CH$NAME: 4-METHYLPHENYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₀O₂
CH$EXACT_MASS: 220.14633
CH$SMILES: CCCCCCC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
CH$LINK: INCHIKEY AGWLNVFDVVPLDL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50992244

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$SPLASH: splash10-0a4i-6900000000-30488b9b8720f29f8e48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  27 5.56 56
  29 3.76 38
  39 3.15 32
  41 9.5 95
  42 1.76 18
  43 29.86 299
  51 1.67 17
  52 1.11 11
  53 1.73 17
  55 5.93 59
  57 3.3 33
  65 1.88 19
  69 1.03 10
  77 6.55 66
  78 1.79 18
  79 2.74 27
  80 1.05 11
  86 3.66 37
  91 2.45 25
  107 9.9 99
  108 99.99 999
  109 10.26 103
  113 4.7 47
  220 3.3 33
//