(+-)-alpha-Tocopherol Acetateacid ester; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS076803
RECORD_TITLE (+-)-alpha-Tocopherol Acetateacid ester; MS2; QqQ; positive; CE 30 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Wako, 202-08403 .
COMMENTS PRIMe compound in-house ID S0178
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME (+-)-alpha-Tocopherol Acetateacid ester
CH$ NAME alpha-Tocopherol Acetate
CH$ NAME Vitamin E acetate
CH$ NAME alpha-Tocopherolacetic
CH$ NAME alpha-Tocopheryl acetate
CH$ NAME Alfacol
CH$ NAME Econ
CH$ NAME Contopheron
CH$ NAME Fertilvit
CH$ NAME 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol Acetate
CH$ NAME Tocophrin
CH$ NAME Vectan
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C31H52O3
CH$ EXACT_MASS 472.391
CH$ LINK CAS 58-95-7
CH$ LINK KEGG D01735 LinkIcon
CH$ LINK PUBCHEM CID 86472 LinkIcon
CH$ SMILES CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
CH$ INCHI InChI=1/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
CH$ IUPAC [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 30
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 473.68
PK$ NUM_PEAK 12
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
57
12194
55
71
10467
47
83
10033
45
85
9032
41
97
13848
63
111
19104
87
125
6602
30
149
8465
38
165
11128
50
206
22392
102
207
218240
999
431
6822
31

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