ACCESSION: MSBNK-MSSJ-MSJ00169
RECORD_TITLE: alpha-Tocopherol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2020.03.05
AUTHORS: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
COMMENT: Window width to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE was 40 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: alpha-Tocopherol
CH$NAME: Vitamin E
CH$COMPOUND_CLASS: Natural product; fat-soluble vitamin
CH$FORMULA: C₂₉H₅₀O₂
CH$EXACT_MASS: 430.3810
CH$SMILES: CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C
CH$IUPAC: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
CH$LINK: CHEMSPIDER 14265
CH$LINK: INCHIKEY GVJHHUAWPYXKBD-IEOSBIPESA-N
CH$LINK: LIPIDBANK VVE0035
CH$LINK: PUBCHEM CID:14985

AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity 1.7 micrometer BEH UPLC C18 column (Waters Corporation).
AC$CHROMATOGRAPHY: FLOW_RATE MeOH as a mobile phase at a flow rate of 0.4 mL/min.

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 431.3884

PK$SPLASH: splash10-014i-0900000000-a5860634bfd1ceb6833f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.1022 190 11
  136.0888 181 11
  137.0969 504 30
  149.0969 464 28
  163.1126 546 33
  164.0842 2040 123
  165.0924 16510 999
  166.0955 1589 96
  177.0919 510 31
  191.1074 467 28
  205.1234 750 45
//