MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005666
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005666
RECORD_TITLE: GLYCEROL TRIHEXANOATE; 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$NAME: GLYCEROL TRIHEXANOATE
CH$NAME: TRI-N-CAPROIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H38O6
CH$EXACT_MASS: 386.26684
CH$SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
CH$IUPAC: InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
CH$LINK: INCHIKEY
MAYCICSNZYXLHB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4060737
AC$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: splash10-0002-9210000000-e1acb93f9236c9e10ee9
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
43 7.46 75
69 1 10
70 2.37 24
71 13.46 135
98 4.84 48
99 99.99 999
100 6.66 67
116 1.6 16
158 4.92 49
159 3.59 36
171 5.96 60
172 3.07 31
173 4.78 48
185 1 10
214 4.16 42
215 1.49 15
227 1.49 15
257 6.35 64
258 1 10
270 1.01 10
271 7.72 77
272 1.26 13
386 0.04 0
//
system version 2.2.6-SNAPSHOT