MassBank Record: MSJ00167

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alpha-Tocopherol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V

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

ACCESSION: MSJ00167
RECORD_TITLE: alpha-Tocopherol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 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: CONE_VOLTAGE was 20 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
COMMENT: Window width to select the precursor ion was 3 Da.

CH$NAME: Vitamin E
CH$NAME: alpha-Tocopherol
CH$COMPOUND_CLASS: Natural product; fat-soluble vitamin
CH$FORMULA: C29H50O2
CH$EXACT_MASS: 430.3810700000000224463292397558689117431640625
CH$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 2032
CH$LINK: INCHIKEY GVJHHUAWPYXKBD-IEOSBIPESA-N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0159-0900500000-5a3bc17152cb61859b2c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  97.102 317 18
  111.1177 352 20
  149.0968 182 11
  163.1125 630 36
  164.0841 1102 64
  165.0924 17300 999
  166.0955 1611 93
  177.0918 209 12
  191.1075 290 17
  205.1233 850 49
  219.1389 232 13
  429.3742 1410 81
  430.3823 8472 489
  431.3861 2852 165
  432.3887 310 18
//