ACCESSION: MSBNK-RIKEN_ReSpect-PS125304
RECORD_TITLE: Crtron, Ostelin, Viosterin, Irradiated ergosterol, (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, Davitin, Metadee, Ertron, Rodinec, Drisdol, Oleovitamin D2, Calciferol, Mulsiferol, Daral, Viosterol, Condol, Ergorone, Crystallina, Osteil, Condacaps, Deratol, Hyperkil, Condocaps, Irradiated ergosta-5,7,22-trien-3-beta-ol, Ercalciol, Fortodyl, Mykostin, Vigantol, Ergocalciferol, Sterogyl, Vitamin D2, Deltalin, Diactol, Radsterin, Geltabs; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 039-00291 .
COMMENT: PRIMe compound in-house ID V0127
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: Crtron
CH$NAME: Ostelin
CH$NAME: Viosterin
CH$NAME: Irradiated ergosterol
CH$NAME: (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol
CH$NAME: Davitin
CH$NAME: Metadee
CH$NAME: Ertron
CH$NAME: Rodinec
CH$NAME: Drisdol
CH$NAME: Oleovitamin D2
CH$NAME: Calciferol
CH$NAME: Mulsiferol
CH$NAME: Daral
CH$NAME: Viosterol
CH$NAME: Condol
CH$NAME: Ergorone
CH$NAME: Crystallina
CH$NAME: Osteil
CH$NAME: Condacaps
CH$NAME: Deratol
CH$NAME: Hyperkil
CH$NAME: Condocaps
CH$NAME: Irradiated ergosta-5,7,22-trien-3-beta-ol
CH$NAME: Ercalciol
CH$NAME: Fortodyl
CH$NAME: Mykostin
CH$NAME: Vigantol
CH$NAME: Ergocalciferol
CH$NAME: Sterogyl
CH$NAME: Vitamin D2
CH$NAME: Deltalin
CH$NAME: Diactol
CH$NAME: Radsterin
CH$NAME: Geltabs
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C28H44O
CH$EXACT_MASS: 396.659
CH$SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
CH$IUPAC: InChI=1S/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
CH$LINK: CAS
50-14-6
CH$LINK: KEGG
C05441
CH$LINK: PUBCHEM
CID:5280793
CH$LINK: INCHIKEY
MECHNRXZTMCUDQ-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 397.62
PK$SPLASH: splash10-014i-9300000000-8efbb4ac97c35bee5bae
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0 1713.0 36
57.0 7375.0 156
67.0 1611.0 34
68.0 7063.0 150
69.0 47186.0 999
81.0 3710.0 79
82.0 3720.0 79
83.0 6256.0 132
95.0 5123.0 108
106.0 1640.0 35
107.0 12626.0 267
109.0 1673.0 35
119.0 2285.0 48
123.0 1432.0 30
133.0 3583.0 76
135.0 1818.0 38
145.0 3257.0 69
159.0 2666.0 56
//
