ACCESSION: MSBNK-RIKEN_ReSpect-PS125301
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 10
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 397.62
PK$SPLASH: splash10-0002-0009000000-69ad348127e061e3e777
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
379.0 7572.0 37
396.0 13690.0 67
397.0 205391.0 999
398.0 116931.0 569
//
