MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005634
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005634
RECORD_TITLE: GLYCEROL TRIPALMITATE; 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$NAME: GLYCEROL TRIPALMITATE
CH$NAME: TRIPALMITIN
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: splash10-0udr-4266090000-d72def42ee8b15e7d8ab
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
27 1 10
29 1.01 10
41 1.54 15
42 1.1 11
43 4.08 41
55 3.05 31
56 1.79 18
57 8.53 85
60 3.08 31
69 3.06 31
70 1.6 16
71 7.09 71
73 3.94 39
81 1.77 18
82 1.15 12
83 4.71 47
84 8.35 84
85 6.15 62
87 1 10
95 3.49 35
96 1.33 13
97 4.22 42
98 16.84 168
99 2.56 26
100 1.02 10
109 2.38 24
111 2.61 26
112 8.02 80
113 2.69 27
115 1.06 11
116 1.3 13
117 2.08 21
123 1.43 14
125 1.29 13
126 3.08 31
127 1.42 14
129 3.22 32
137 1 10
140 1.66 17
141 1.31 13
154 2.1 21
155 1.27 13
158 5.41 54
159 1.24 12
162 2.94 29
168 1.31 13
169 1.02 10
171 5.25 53
182 1.25 13
183 1 10
185 1.61 16
196 1.01 10
213 2.15 22
236 1.23 12
237 1.32 13
238 11.94 119
239 99.99 999
240 17.67 177
241 2.36 24
255 1.07 11
256 2.1 21
269 1.09 11
280 2.61 26
281 1.23 12
283 1.02 10
294 1.02 10
299 1.23 12
311 4.89 49
312 4.72 47
313 53.94 539
314 11.6 116
315 1.61 16
331 1.88 19
339 1.83 18
354 22.75 228
355 15.93 159
356 3.17 32
367 12.43 124
368 3.17 32
381 1.01 10
409 1.69 17
423 4.92 49
424 2.69 27
437 1.33 13
438 1 10
451 1.53 15
465 1.68 17
466 1.02 10
479 1.44 14
496 1 10
497 1 10
508 3 30
509 1.37 14
522 1.34 13
523 1.34 13
538 5.15 52
539 2.05 21
550 5.03 50
551 42.52 425
552 94.06 941
553 33.51 335
554 7.08 71
555 1.28 13
570 1 10
593 2.08 21
594 1.01 10
596 1.02 10
611 2.07 21
612 1 10
788 0.35 4
806 0.34 3
807 0.21 2
//
system version 2.2.6-SNAPSHOT