ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010910
RECORD_TITLE: ISOPENTYL 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$NAME: ISOPENTYL 3,5,5-TRIMETHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.20893
CH$SMILES: CC(C)CCOC(=O)CC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C14H28O2/c1-11(2)7-8-16-13(15)9-12(3)10-14(4,5)6/h11-12H,7-10H2,1-6H3
CH$LINK: INCHIKEY IXHGVSKMQLKBKI-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$SPLASH: splash10-05fu-9100000000-26fa6477270de9b9e9c9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  27 7.1 71
  29 12.3 123
  39 6.3 63
  41 31.8 318
  42 7.4 74
  43 39.4 394
  44 1.1 11
  45 1 10
  53 1.6 16
  55 19.7 197
  56 10.9 109
  57 53.6 536
  58 2.1 21
  59 2 20
  60 4.8 48
  61 1.7 17
  67 1.1 11
  69 5.8 58
  70 99.99 999
  71 42.5 425
  72 2 20
  83 19.4 194
  84 1.4 14
  85 1.1 11
  87 1.3 13
  97 2.2 22
  101 8.3 83
  102 1.1 11
  103 2 20
  115 1.2 12
  125 4.8 48
  130 6.4 64
  141 16.1 161
  142 1.4 14
  143 10.4 104
  159 3 30
  171 2.4 24
  172 2.4 24
  213 2.3 23
//