ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010887
RECORD_TITLE: METHYL 3,5,5-TRIMETHYLHEXANOATE; 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$NAME: METHYL 3,5,5-TRIMETHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: COC(=O)CC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3
CH$LINK: INCHIKEY DCPCIGBOUDWJEZ-UHFFFAOYSA-N

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$SPLASH: splash10-0abc-9100000000-8a0d2c080c1632620530
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 6.6 66
  27 7.6 76
  29 16.1 161
  31 1.5 15
  39 11.7 117
  41 40.5 405
  42 6.6 66
  43 17.4 174
  45 1.1 11
  53 2.8 28
  55 20.6 206
  56 16.1 161
  57 79.1 791
  58 3.2 32
  59 14.9 149
  67 1.7 17
  69 7.8 78
  71 3 30
  73 10.1 101
  74 99.99 999
  75 4.6 46
  81 1.1 11
  83 52.4 524
  84 3.1 31
  97 8.2 82
  98 1.6 16
  99 2.7 27
  101 2.5 25
  115 10.8 108
  116 26.2 262
  117 15.7 157
  118 1.1 11
  125 10.6 106
  141 10.1 101
  157 8.8 88
//