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MassBank Record: PS100404

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS100404
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 40

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

PK$SPLASH: splash10-0006-9042000000-94b589cf1df39de5f518
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.0 2529.0 55
  42.0 3296.0 71
  43.0 16110.0 348
  44.0 2580.0 56
  45.0 6597.0 142
  53.0 2866.0 62
  57.0 19291.0 416
  61.0 4424.0 95
  68.0 2966.0 64
  69.0 19563.0 422
  71.0 17430.0 376
  73.0 3130.0 68
  75.0 4783.0 103
  81.0 2860.0 62
  99.0 8146.0 176
  172.0 6652.0 144
  198.0 3191.0 69
  200.0 2579.0 56
  242.0 12230.0 264
  243.0 46296.0 999
  375.0 3808.0 82
  376.0 8326.0 180
  377.0 15211.0 328
//

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