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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005666

GLYCEROL TRIHEXANOATE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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