ACCESSION: MSBNK-RIKEN_ReSpect-PS100403
RECORD_TITLE: Ribovel, Ribosyn, Ribotone, Beflavine, Riboflavinequinone, Flavaxin, Vitamin B2, Vitaflavine, Hyflavin, Lactoflavin, 6,7-Dimethyl-9-D-ribitylisoalloxazine, 7,8-Dimethyl-10-ribitylisoalloxazine, Lactobene, Ribipca, Riboderm, Vitamin G, Flaxain, Ovoflavin, (-)-Riboflavin; 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-Aldrich, R4500.
COMMENT: PRIMe compound in-house ID N0062
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$NAME: Ribovel
CH$NAME: Ribosyn
CH$NAME: Ribotone
CH$NAME: Beflavine
CH$NAME: Riboflavinequinone
CH$NAME: Flavaxin
CH$NAME: Vitamin B2
CH$NAME: Vitaflavine
CH$NAME: Hyflavin
CH$NAME: Lactoflavin
CH$NAME: 6,7-Dimethyl-9-D-ribitylisoalloxazine
CH$NAME: 7,8-Dimethyl-10-ribitylisoalloxazine
CH$NAME: Lactobene
CH$NAME: Ribipca
CH$NAME: Riboderm
CH$NAME: Vitamin G
CH$NAME: Flaxain
CH$NAME: Ovoflavin
CH$NAME: (-)-Riboflavin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₁₇H₂₀N₄O₆
CH$EXACT_MASS: 376.369
CH$SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
CH$IUPAC: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
CH$LINK: CAS 83-88-5
CH$LINK: KEGG C00255
CH$LINK: PUBCHEM CID:493570
CH$LINK: INCHIKEY AUNGANRZJHBGPY-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 377.39

PK$SPLASH: splash10-004i-2039000000-a023395c97bd242c0b94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0 7046.0 78
  45.0 2875.0 32
  57.0 4981.0 55
  69.0 7791.0 86
  71.0 6189.0 68
  75.0 4561.0 50
  99.0 9774.0 108
  242.0 4686.0 52
  243.0 55562.0 612
  244.0 4404.0 49
  374.0 3789.0 42
  375.0 10762.0 119
  376.0 33114.0 365
  377.0 90642.0 999
  378.0 22235.0 245
//