ACCESSION: MSBNK-RIKEN-PR100477
RECORD_TITLE: alpha-Tocotrienol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: alpha-Tocotrienol
CH$NAME: (2R,3'E,7'E)-alpha-Tocotrienol
CH$COMPOUND_CLASS: Prenol Lipids
CH$FORMULA: C₂₉H₄₄O₂
CH$EXACT_MASS: 424.33413
CH$SMILES: O([C@](CCC=[C@](C)CCC=[C@](C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1
CH$IUPAC: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
CH$LINK: CAS 58864-81-6
CH$LINK: CHEMSPIDER 4445512
CH$LINK: KEGG C14153
CH$LINK: LIPIDBANK VVE0018
CH$LINK: PUBCHEM CID:5282347
CH$LINK: INCHIKEY RZFHLOLGZPDCHJ-XZXLULOTSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 425.34191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01r2-9800300000-d4d5035c7c70dc5d3917
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  90.5096 5.595 219
  90.5290 3.6 141
  99.5146 25.55 999
  100.0169 2.477 97
  100.5126 7.63 298
  111.0230 9.703 379
  112.0194 4.094 160
  133.0680 2.315 91
  161.0636 5.596 219
  425.1541 14.15 553
//