ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005834
RECORD_TITLE: GLYCEROL TRIHEXADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: GLYCEROL TRIHEXADECANOATE
CH$NAME: GLYCEROL TRIPALMITATE(TRIPACMITIN)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅₁H₉₈O₆
CH$EXACT_MASS: 806.73634
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC
CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8046169

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-5255090000-f2b69e4c01f94e964a8e
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  27 2.55 26
  29 1.91 19
  39 1.21 12
  41 3.67 37
  42 2.78 28
  43 7.44 74
  44 2.35 24
  45 1.74 17
  54 1.11 11
  55 5.88 59
  56 4.39 44
  57 9.63 96
  58 1.28 13
  60 4.5 45
  61 1.45 15
  67 1.72 17
  68 1.59 16
  69 5.63 56
  70 3.66 37
  71 8.31 83
  73 6.79 68
  81 2.01 20
  82 2.04 20
  83 6.47 65
  84 8.49 85
  85 6.09 61
  87 1.73 17
  95 2.8 28
  96 2.19 22
  97 5.47 55
  98 19.99 200
  99 3.05 31
  100 1.52 15
  101 1.25 13
  109 1.9 19
  110 1.07 11
  111 3.54 35
  112 7.98 80
  113 2.49 25
  115 1.6 16
  116 2.82 28
  117 2.83 28
  123 1.58 16
  125 1.7 17
  126 3.28 33
  127 1.58 16
  129 5.28 53
  139 1.04 10
  140 2.27 23
  141 1.47 15
  154 2.33 23
  155 1.33 13
  157 1.1 11
  158 4.25 43
  168 1.75 18
  171 3.93 39
  182 1.45 15
  183 1.75 18
  185 2.13 21
  196 1.24 12
  199 1.14 11
  213 2.69 27
  227 2.33 23
  236 2.43 24
  237 2.15 22
  238 14 140
  239 83.19 832
  240 16.12 161
  241 1.88 19
  255 1.24 12
  256 5.12 51
  257 2.21 22
  269 1.22 12
  280 2.09 21
  281 1.06 11
  283 1.2 12
  296 1.27 13
  297 1.74 17
  298 1.01 10
  299 4.75 48
  300 1.07 11
  310 1.17 12
  311 6.41 64
  312 7.27 73
  313 49.38 494
  314 9.84 98
  315 1.77 18
  331 3.74 37
  332 1.07 11
  339 1.6 16
  354 25.24 252
  355 16.28 163
  367 9.22 92
  368 2.62 26
  373 1.08 11
  409 1.35 14
  423 3.55 36
  424 2.4 24
  438 1.34 13
  439 1 10
  451 1.31 13
  465 1.49 15
  466 1.02 10
  479 1.15 12
  495 1.13 11
  496 1.49 15
  508 2.32 23
  509 1.29 13
  522 1.12 11
  523 1.47 15
  524 1.13 11
  538 7.15 72
  539 2.8 28
  549 1.66 17
  550 5.95 60
  551 61.24 612
  552 99.99 999
  553 36.26 363
  554 6.88 69
  555 1.28 13
  570 3.09 31
  571 1.16 12
  593 2.17 22
  594 1 10
  611 4.63 46
  612 1.89 19
  788 0.48 5
  806 1.01 10
  807 0.61 6
//