Calciferol; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT112530
RECORD_TITLE Calciferol; MS2; Q-Tof; [M+H]+
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME Calciferol
CH$ NAME Vitamin D2
CH$ NAME Ergocalciferol
CH$ NAME Viosterin
CH$ NAME Osteil
CH$ NAME Viosterol
CH$ NAME Ercalciol
CH$ NAME Irradiated ergosterol
CH$ NAME Condacaps
CH$ NAME Condocaps
CH$ NAME Condol
CH$ NAME Crtron
CH$ NAME Crystallina
CH$ NAME Daral
CH$ NAME (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol
CH$ NAME Davitin
CH$ NAME Deltalin
CH$ NAME Deratol
CH$ NAME Diactol
CH$ NAME Drisdol
CH$ NAME Ergorone
CH$ NAME Ertron
CH$ NAME Fortodyl
CH$ NAME Geltabs
CH$ NAME Hyperkil
CH$ NAME Irradiated ergosta-5,7,22-trien-3-beta-ol
CH$ NAME Metadee
CH$ NAME Mulsiferol
CH$ NAME Mykostin
CH$ NAME Oleovitamin D2
CH$ NAME Ostelin
CH$ NAME Rodinec
CH$ NAME Radsterin
CH$ NAME Sterogyl
CH$ NAME Vigantol
CH$ NAME Viosterol
CH$ NAME (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C28H44O
CH$ EXACT_MASS 396.66
CH$ LINK CAS 50-14-6
CH$ SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
CH$ IUPAC InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
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 Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 397.347
PK$ NUM_PEAK 26
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
87.9997
1.51
43
90.5064
6.202
179
90.5253
1.296
37
91.5027
2.545
73
98.5079
3.088
89
99.5113
34.59
999
100.0137
1.313
37
100.5083
13.91
401
101.0111
1.123
32
101.5049
1.567
45
111.02
13.18
380
112.0184
4.504
130
113.0165
1.442
41
121.0656
1.199
34
148.0521
3.063
88
163.0787
1.254
36
191.0712
4.157
120
207.0435
1.081
31
207.0688
1.439
41
326.9312
1.16
33
341.0021
1.72
49
341.802
1.309
37
356.034
1.147
33
356.7647
1.391
40
356.8112
1.213
35
397.1271
1.048
30

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe