ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005633
RECORD_TITLE: GLYCEROL TRIMYRISTIRATE; 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$NAME: GLYCEROL TRIMYRISTIRATE
CH$NAME: TRIMYRISTIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C45H86O6
CH$EXACT_MASS: 722.64244
CH$SMILES: CCCCCCCCCCCCCC(OCC(COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N
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$SPLASH: splash10-01ot-3192600000-544e33d6694aa5ccf3e5
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  41 1.18 12
  42 1.01 10
  43 3.85 39
  55 2.45 25
  56 1.13 11
  57 8.03 80
  60 2.78 28
  69 2.36 24
  70 1.22 12
  71 6.11 61
  73 3.5 35
  81 1.46 15
  82 1 10
  83 3.03 30
  84 8.56 86
  85 5.64 56
  95 2.83 28
  96 1 10
  97 3.29 33
  98 15.13 151
  99 2.01 20
  109 2.11 21
  111 2.53 25
  112 7.11 71
  113 2.23 22
  117 1.53 15
  123 1.23 12
  125 1 10
  126 2.73 27
  127 1.13 11
  129 2.57 26
  140 1.58 16
  154 1.75 18
  158 5.62 56
  159 1.02 10
  168 1 10
  171 4.74 47
  185 1.89 19
  210 9.18 92
  211 99.99 999
  212 15.4 154
  213 1.98 20
  227 2.72 27
  228 1.4 14
  252 2.32 23
  253 1 10
  283 4.98 50
  284 4.01 40
  285 42.61 426
  286 8 80
  287 1.03 10
  303 1.51 15
  311 1.26 13
  326 18.47 185
  327 12.27 123
  328 2.25 23
  339 9.57 96
  340 2.12 21
  381 1.38 14
  395 3.95 40
  396 2.12 21
  409 1.24 12
  437 1.02 10
  451 2.66 27
  452 1.06 11
  465 1.21 12
  466 1.06 11
  481 4.99 50
  483 1.65 17
  493 2.61 26
  495 26.75 268
  496 66.23 662
  497 21.32 213
  498 4 40
  537 1.53 15
  555 2.81 28
  556 1.11 11
  722 0.65 7
  723 0.33 3
//
