ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009153
RECORD_TITLE: 3-(4-TERT-BUTYLPHENYL)PROPANAL; 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$NAME: 3-(4-TERT-BUTYLPHENYL)PROPANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O
CH$EXACT_MASS: 190.13577
CH$SMILES: O=CCCc(c1)ccc(c1)C(C)(C)C
CH$IUPAC: InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
CH$LINK: INCHIKEY FZJUFJKVIYFBSY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6044808

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$SPLASH: splash10-004i-2900000000-aa0b595c8f722f9cd975
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  15 1.01 10
  27 2.68 27
  29 8.03 80
  39 6.84 68
  41 11.05 111
  50 1.07 11
  51 2.76 28
  53 1.92 19
  55 2.04 20
  57 8.03 80
  63 1.82 18
  65 2.84 28
  77 6.44 64
  78 2.08 21
  79 2.18 22
  89 1.31 13
  91 17.25 173
  92 2.47 25
  102 1.33 13
  103 2.94 29
  104 1.66 17
  105 7.51 75
  115 8.97 90
  116 8.47 85
  117 12.08 121
  118 1.78 18
  119 3.24 32
  127 1.17 12
  128 3.09 31
  129 2.97 30
  131 38.21 382
  132 8.08 81
  133 3.93 39
  134 1.81 18
  145 1.92 19
  146 1.33 13
  147 4.88 49
  173 1.59 16
  175 99.99 999
  176 13.4 134
  177 1 10
  190 18.76 188
  191 2.34 23
//