ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006515
RECORD_TITLE: P-CRESYL VALERATE; 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$NAME: P-CRESYL VALERATE
CH$NAME: 4-METHYLPHENYL PENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-5-12(13)14-11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
CH$LINK: INCHIKEY XDIFYXKFWPNGRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5065067

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$SPLASH: splash10-0a4i-7900000000-14c1b3524aa3fc85560e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 6.61 66
  29 10.89 109
  32 1.46 15
  39 5.12 51
  41 9.59 96
  42 1.43 14
  50 1.28 13
  51 3.16 32
  52 2.24 22
  53 2.65 27
  55 3.79 38
  57 24.65 247
  58 1.14 11
  63 1.19 12
  65 2.32 23
  77 7.74 77
  78 2.86 29
  79 3.34 33
  80 1.8 18
  85 6.88 69
  90 1.55 16
  91 3.36 34
  107 13.41 134
  108 99.99 999
  109 7.31 73
  192 4.64 46
//