ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008130
RECORD_TITLE: DODECYL OCTADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAOKA R, KYOTO INSTITUTE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: DODECYL OCTADECANOATE
CH$NAME: LAURYL STEARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₆₀O₂
CH$EXACT_MASS: 452.45933
CH$SMILES: C(CCCCCCCCCCCCC(=O)OCCCCCCCCCCCC)CCCC
CH$IUPAC: InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h3-29H2,1-2H3
CH$LINK: INCHIKEY JRTVEUGOGWTHTR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2063765

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$SPLASH: splash10-0a4u-9110000000-4de07d935851c9cea9a3
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  41 37.47 375
  42 13.03 130
  43 92.73 927
  53 1.83 18
  54 4.31 43
  55 56.93 569
  56 23.82 238
  57 99.99 999
  58 4.85 49
  59 1.18 12
  60 15.91 159
  61 16.31 163
  67 7.78 78
  68 13.44 134
  69 36.68 367
  70 24.57 246
  71 49.89 499
  72 2.66 27
  73 23.07 231
  74 1.96 20
  81 4.16 42
  82 15.42 154
  83 41.69 417
  84 22.18 222
  85 35.94 359
  86 1.41 14
  87 2.42 24
  95 5.43 54
  96 9.62 96
  97 35.59 356
  98 14.91 149
  99 6.44 64
  100 1.52 15
  101 3.8 38
  109 2.95 30
  110 4.41 44
  111 19.53 195
  112 8.55 86
  113 3.55 36
  114 1.87 19
  115 1.93 19
  116 3.37 34
  121 1.03 10
  123 1.16 12
  124 2.04 20
  125 10.32 103
  126 4.53 45
  127 1.65 17
  129 8.46 85
  135 1.02 10
  138 1.25 13
  139 2.94 29
  140 15.04 150
  141 2.15 22
  168 41.73 417
  169 6.5 65
  171 1.5 15
  177 1.2 12
  185 4.26 43
  199 1.23 12
  213 4.71 47
  227 1.01 10
  229 2.81 28
  241 5.23 52
  264 1.39 14
  265 1.51 15
  267 10.85 109
  268 2.68 27
  282 1 10
  283 1.47 15
  284 13.9 139
  285 81.13 811
  286 14.55 146
  287 2.15 22
  452 12.11 121
  453 3.74 37
//