ACCESSION: MSBNK-RIKEN-PR100554
RECORD_TITLE: Riboflavin-5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Riboflavin-5'-monophosphate
CH$NAME: FMN
CH$NAME: Flavin mononucleotide
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₇H₂₁N₄O₉P
CH$EXACT_MASS: 456.10461
CH$SMILES: O=C(N3)N=C(C(C(=O)3)=1)N(CC(O)C(O)C(O)COP(O)(O)=O)c(c2)c(cc(C)c(C)2)N1
CH$IUPAC: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
CH$LINK: CAS 146-17-8
CH$LINK: CHEMSPIDER 690
CH$LINK: KEGG C00061
CH$LINK: KNAPSACK C00019686
CH$LINK: PUBCHEM CID:710
CH$LINK: INCHIKEY FVTCRASFADXXNN-SCRDCRAPSA-N
CH$LINK: COMPTOX DTXSID8023559

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 455.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000200000-bc07cc2b3950f70a9db3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.9612 22.14 324
  96.9706 68.24 999
  242.0826 6.547 96
  454.0890 10.7 157
  455.1043 16.62 243
//