MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005632
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005632
RECORD_TITLE: GLYCEROL TRILAURATE; 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$NAME: GLYCEROL TRILAURATE
CH$NAME: TRILAURIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C39H74O6
CH$EXACT_MASS: 638.54854
CH$SMILES: C(CCCCCCC)CCCC(=O)OCC(OC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
CH$LINK: INCHIKEY
VMPHSYLJUKZBJJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80904390
AC$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: splash10-001l-3751900000-186ab5f4aeb9dcd0e97b
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
27 1.32 13
28 1.68 17
29 1.01 10
41 2.11 21
42 1.44 14
43 3.68 37
45 1 10
55 3.75 38
56 2.07 21
57 6.28 63
60 2.85 29
69 2.26 23
70 1.68 17
71 4.41 44
73 3.09 31
81 1.22 12
83 2.76 28
84 7.1 71
85 4.9 49
95 2.5 25
97 2.65 27
98 11.92 119
99 1.84 18
109 1.65 17
111 1.73 17
112 6.14 61
113 1.47 15
117 1.4 14
126 2.88 29
129 1.85 19
140 1.5 15
157 1.24 12
158 5.75 58
171 4.16 42
181 1 10
182 8.41 84
183 99.99 999
184 13.53 135
185 1.73 17
199 1 10
200 1.5 15
213 1.27 13
224 2.17 22
227 2.42 24
238 1.03 10
243 1.23 12
255 8.96 90
256 5.58 56
258 38.53 385
259 6.67 67
275 1.67 17
298 22.36 224
299 13.98 140
300 2.5 25
311 8.71 87
312 1.78 18
317 1.29 13
353 1.66 17
354 1 10
367 3.72 37
381 1.17 12
395 2.71 27
396 1.17 12
409 1.56 16
410 1.51 15
425 11.71 117
426 3.4 34
437 3.16 32
439 40.69 407
440 88.15 882
441 24.2 242
442 4.15 42
457 3.43 34
458 1.14 11
480 2.08 21
499 2.64 26
620 0.41 4
638 0.43 4
639 0.21 2
//
system version 2.2.6-SNAPSHOT