ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005845
RECORD_TITLE: TRISTEARIN; 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$NAME: TRISTEARIN
CH$NAME: GLYCERYL TRISTEALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅₇H₁₁₀O₆
CH$EXACT_MASS: 890.83024
CH$SMILES: C(CCCCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
CH$LINK: INCHIKEY DCXXMTOCNZCJGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8047503

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$SPLASH: splash10-0aor-1268019000-bea2c9645ee3c4900166
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  41 1.09 11
  83 1.67 17
  84 5.97 60
  85 1.12 11
  95 1.45 15
  96 1.45 15
  97 1.44 14
  98 16.28 163
  100 1.17 12
  109 1.2 12
  111 3.15 32
  112 7 70
  113 2.14 21
  116 4.74 47
  117 7.11 71
  126 1.82 18
  127 1.09 11
  128 1.03 10
  129 5.77 58
  140 2.33 23
  141 1.38 14
  154 4.02 40
  155 1.77 18
  158 3.78 38
  167 1.07 11
  168 2.3 23
  169 1.85 19
  171 3.66 37
  182 1.83 18
  183 1.36 14
  185 2.78 28
  186 1.35 14
  196 1.91 19
  197 1.18 12
  210 3.3 33
  211 1.56 16
  213 1.05 11
  222 1.02 10
  224 1.65 17
  227 2.81 28
  237 1.01 10
  238 1.16 12
  239 3.48 35
  241 2.6 26
  244 1.29 13
  255 1.04 10
  264 3.84 38
  265 2.62 26
  266 17.66 177
  267 83.57 836
  268 17.08 171
  269 2.79 28
  282 1.2 12
  283 1.83 18
  284 2.72 27
  285 1.85 19
  295 1.19 12
  297 2.52 25
  298 1.19 12
  308 2.27 23
  309 1.76 18
  311 1.57 16
  312 1.26 13
  313 2.54 25
  322 1.5 15
  323 1.09 11
  324 1.38 14
  325 1.93 19
  326 1.16 12
  327 11.21 112
  328 2.6 26
  338 1.68 17
  339 5.49 55
  340 15.69 157
  341 72.95 730
  342 17.14 171
  343 2.71 27
  354 1.51 15
  355 1.04 10
  359 8.91 89
  360 2.59 26
  367 2.07 21
  368 1.23 12
  369 1.43 14
  382 27.61 276
  383 17.17 172
  384 3.94 39
  385 1.03 10
  395 9.11 91
  396 3.07 31
  397 1.05 11
  400 1.13 11
  401 1.12 11
  409 1.05 11
  437 1.5 15
  438 1.11 11
  451 4.4 44
  452 2.5 25
  465 1.25 13
  479 1.49 15
  493 1.54 15
  494 1.02 10
  507 2.19 22
  508 1.23 12
  521 1.37 14
  522 1.26 13
  523 1.08 11
  535 1.15 12
  536 1.02 10
  549 1.27 13
  563 2.42 24
  564 1.47 15
  577 1.49 15
  578 4.71 47
  579 6.39 64
  580 2.28 23
  593 2.53 25
  594 2.51 25
  605 7.47 75
  606 63.35 634
  607 99.99 999
  608 38.04 380
  609 9.28 93
  610 1.91 19
  625 1.63 16
  634 1.52 15
  635 1.74 17
  636 1.04 10
  648 2.04 20
  649 1.14 11
  662 1.04 10
  663 1.23 12
  666 3.26 33
  667 1.46 15
  872 0.41 4
  890 0.75 8
  891 0.6 6
//