MassBank Record: MSBNK-MSSJ-MSJ00167
ACCESSION: MSBNK-MSSJ-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: Window width to select the precursor ion was 3 Da.
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.
CH$NAME: alpha-Tocopherol
CH$NAME: Vitamin E
CH$COMPOUND_CLASS: Natural product; fat-soluble vitamin
CH$FORMULA: C29H50O2
CH$EXACT_MASS: 430.38107
CH$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
//