MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005633
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
//
system version 2.2.6-SNAPSHOT