ACCESSION: MSBNK-RIKEN-PR100856
RECORD_TITLE: (-)-Riboflavin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (-)-Riboflavin
CH$NAME: Vitamin B2
CH$NAME: Vitamin G
CH$NAME: Lactoflavin
CH$NAME: Ovoflavin
CH$NAME: 7,8-Dimethyl-10-ribitylisoalloxazine
CH$NAME: Lactobene
CH$NAME: Ribosyn
CH$NAME: Vitaflavine
CH$NAME: Ribotone
CH$NAME: Ribovel
CH$NAME: Beflavine
CH$NAME: 6,7-Dimethyl-9-D-ribitylisoalloxazine
CH$NAME: Flavaxin
CH$NAME: Flaxain
CH$NAME: Hyflavin
CH$NAME: Ribipca
CH$NAME: Riboderm
CH$NAME: Riboflavinequinone
CH$COMPOUND_CLASS: Flavin
CH$FORMULA: C₁₇H₂₀N₄O₆
CH$EXACT_MASS: 376.13828
CH$SMILES: OCC(O)C(O)C(O)CN(c21)C(=N3)C(C(=O)NC(=O)3)=Nc(cc(C)c(C)c2)1
CH$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)/t11-,12+,14-/m0/s1
CH$LINK: CAS 83-88-5
CH$LINK: CHEMSPIDER 431981
CH$LINK: KEGG C00255
CH$LINK: KNAPSACK C00001552
CH$LINK: PUBCHEM CID:493570
CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N
CH$LINK: COMPTOX DTXSID8021777

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.13048
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0091000000-a82c54d3153103fcdb1f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  212.0835 81.46 213
  241.0736 49.18 128
  243.0878 20.85 54
  255.0891 382.4 999
  375.1305 68.57 179
//