ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001839
RECORD_TITLE: UNDECYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: UNDECYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₈O₂
CH$EXACT_MASS: 276.20893
CH$SMILES: CCCCCCCCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
CH$LINK: INCHIKEY YEHGKFOTJWYCBN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60281712

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0ab9-9700000000-0fd04ca45905d8ec1ae1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  27 1.17 12
  29 3.13 31
  39 2.02 20
  41 15.73 157
  42 3.85 39
  43 15.4 154
  51 5.16 52
  54 2.15 22
  55 22.52 225
  56 17.56 176
  57 13.12 131
  67 4.77 48
  68 4.9 49
  69 22.45 225
  70 21.34 213
  71 5.74 57
  76 1.11 11
  77 42.43 424
  78 2.87 29
  79 12.27 123
  81 2.55 26
  82 8.94 89
  83 22.13 221
  84 16.84 168
  85 3.39 34
  96 5.03 50
  97 20.56 206
  98 7.9 79
  105 99.99 999
  106 7.57 76
  110 1.11 11
  111 7.7 77
  112 2.68 27
  122 9.4 94
  123 98.24 982
  124 7.31 73
  125 2.74 27
  126 3.2 32
  141 2.09 21
  154 3.46 35
//