ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006423
RECORD_TITLE: AMYL HEPTANOATE; 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$NAME: AMYL HEPTANOATE
CH$NAME: PENTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCC(=O)OCCCCC
CH$IUPAC: InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
CH$LINK: INCHIKEY PSQMUBJRXIGVIT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3064724

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$SPLASH: splash10-006x-9200000000-c427b25d7c4b53e55413
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  27 21 210
  29 30.52 305
  31 1.4 14
  39 12.02 120
  41 46.94 469
  42 28.63 286
  43 99.46 995
  44 3.38 34
  45 1.97 20
  53 2.08 21
  54 1.35 14
  55 32.93 329
  56 5.49 55
  57 9.67 97
  59 1.04 10
  60 19.32 193
  61 14.23 142
  67 1.27 13
  68 2.34 23
  69 11.58 116
  70 99.99 999
  71 17.82 178
  73 14.58 146
  74 1.62 16
  83 4.33 43
  84 3.22 32
  85 11.02 110
  86 1.03 10
  87 11.87 119
  89 5.3 53
  95 1.41 14
  101 2.8 28
  102 1.65 17
  113 53.74 537
  114 4 40
  115 2.53 25
  130 8.83 88
  131 66.05 661
  132 4.71 47
  143 1.03 10
//