ACCESSION: MSBNK-RIKEN_ReSpect-PS124201
RECORD_TITLE: Retinol , Vitamin A alcohol, Afaxin, Axerophthol, Anatola, Avibon, Vitamin A1, ACON, Epiteliol, Agiolan, Aquasynth, Alphalin, Ophthalamin, Alphasterol, all-trans-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol, ATAV; 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 SIGMA, R7632.
COMMENT: PRIMe compound in-house ID V0116
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$NAME: Retinol
CH$NAME: Vitamin A alcohol
CH$NAME: Afaxin
CH$NAME: Axerophthol
CH$NAME: Anatola
CH$NAME: Avibon
CH$NAME: Vitamin A1
CH$NAME: ACON
CH$NAME: Epiteliol
CH$NAME: Agiolan
CH$NAME: Aquasynth
CH$NAME: Alphalin
CH$NAME: Ophthalamin
CH$NAME: Alphasterol
CH$NAME: all-trans-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol
CH$NAME: ATAV
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Ophthalamin
CH$FORMULA: C₂₀H₃₀O
CH$EXACT_MASS: 286.459
CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
CH$IUPAC: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3
CH$LINK: CAS 68-26-8
CH$LINK: KEGG C00473
CH$LINK: PUBCHEM CID:445354
CH$LINK: INCHIKEY FPIPGXGPPPQFEQ-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 287.44

PK$SPLASH: splash10-000i-0090000000-914d420a6c1d29af9250
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  285.0 11333.0 157
  286.0 72250.0 999
  287.0 16783.0 232
//