ACCESSION: MSBNK-RIKEN_ReSpect-PS065305
RECORD_TITLE: Canthaxanthine, 4,4'-dioxo-beta-carotene, 4,4'-Diketo-.beta.-carotine, Canthaxanthin, beta,beta'-Carotin-4,4'-dione, Roxanthin, Carophyll Red, Orobronze; 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/LKT, 557-736/C0168.
COMMENT: PRIMe compound in-house ID S0040
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$NAME: Canthaxanthine
CH$NAME: 4,4'-dioxo-beta-carotene
CH$NAME: 4,4'-Diketo-.beta.-carotine
CH$NAME: Canthaxanthin
CH$NAME: beta,beta'-Carotin-4,4'-dione
CH$NAME: Roxanthin
CH$NAME: Carophyll Red
CH$NAME: Orobronze
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Carotenoid CLASS3 Canthaxanthin
CH$FORMULA: C₄₀H₅₂O₂
CH$EXACT_MASS: 564.854
CH$SMILES: CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
CH$IUPAC: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3
CH$LINK: CAS 514-78-3
CH$LINK: KEGG C08583
CH$LINK: PUBCHEM CID:5281227
CH$LINK: INCHIKEY FDSDTBUPSURDBL-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 565.76

PK$SPLASH: splash10-001i-1900000000-7466b06e4efb80edfcda
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.0 2400.0 47
  57.0 1835.0 36
  69.0 5822.0 113
  95.0 1785.0 35
  96.0 2755.0 54
  105.0 2183.0 43
  119.0 6762.0 132
  121.0 2542.0 50
  132.0 5171.0 101
  133.0 51268.0 999
  138.0 1591.0 31
  139.0 3277.0 64
  145.0 2560.0 50
  159.0 2029.0 40
  187.0 1679.0 33
  189.0 1950.0 38
  198.0 1586.0 31
  203.0 7574.0 148
  564.0 2290.0 45
  565.0 2258.0 44
//