MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005631
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005631
RECORD_TITLE: GLYCEROL TRI-N-CAPRATE; 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$NAME: GLYCEROL TRI-N-CAPRATE
CH$NAME: TRI-N-CAPRIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H62O6
CH$EXACT_MASS: 554.45464
CH$SMILES: C(CCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(CCCCCCCCC)=O)CCC
CH$IUPAC: InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
CH$LINK: INCHIKEY
LADGBHLMCUINGV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1042651
AC$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: splash10-0a59-3958000000-f57192615ab610f32def
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
41 1.17 12
43 2.81 28
55 2.69 27
56 1.46 15
57 4.91 49
60 2.49 25
69 1.82 18
70 1.03 10
71 6.47 65
73 2.71 27
81 1.59 16
83 1.45 15
84 5.87 59
85 4.43 44
95 1.78 18
97 1.53 15
98 9.1 91
106 3.49 35
111 1.02 10
112 4.49 45
126 1.54 15
129 2 20
134 1.49 15
154 5.88 59
155 99.99 999
156 11.69 117
158 5.49 55
171 3.56 36
172 1.02 10
185 1.05 11
196 1.92 19
210 1.15 12
212 1.06 11
213 1.05 11
215 1.07 11
227 11.79 118
228 6.13 61
229 28.37 284
230 4.09 41
270 19.38 194
271 11.22 112
272 1.74 17
283 6.13 61
284 1.31 13
289 1.37 14
325 1.1 11
339 3.65 37
340 2.26 23
353 1.08 11
354 1.42 14
369 14.78 148
370 3.43 34
381 1.77 18
382 25.76 258
383 61.52 615
384 15.08 151
385 2.47 25
401 3.19 32
424 1.56 16
442 1.89 19
481 1.02 10
536 0.32 3
537 0.14 1
554 0.22 2
//
system version 2.2.6-SNAPSHOT