ACCESSION: MSBNK-RIKEN_ReSpect-PS065302
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 20

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

PK$SPLASH: splash10-014i-0031090000-74fc0043f5fe6b69bcc6
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  95.0 4574.0 101
  203.0 32965.0 727
  364.0 7469.0 165
  394.0 6127.0 135
  565.0 45308.0 999
  566.0 43434.0 958
  567.0 4209.0 93
//