ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006977
RECORD_TITLE: HEPTYL ISOBUTYRATE; 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$NAME: HEPTYL ISOBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCCOC(=O)C(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY RFDUMBPGZUIKOG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6062339

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$SPLASH: splash10-0596-9000000000-5dbbf52836e457833bc1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  27 23.14 231
  28 5.3 53
  29 19.59 196
  31 1.64 16
  39 11.47 115
  40 2.31 23
  41 50.8 508
  42 19.29 193
  43 99.99 999
  44 3.45 35
  53 1.43 14
  54 3.06 31
  55 23.59 236
  56 42.31 423
  57 54.19 542
  58 2.17 22
  68 3.43 34
  69 17.71 177
  70 30.67 307
  71 50.97 510
  72 1.89 19
  73 1.81 18
  83 3.35 34
  88 1.64 16
  89 61.98 620
  90 2.49 25
  97 2.31 23
  98 26.43 264
  99 1.93 19
  101 1.42 14
  113 1.01 10
//