MassBank Record: RP013112



 Riboflavin; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP013112
RECORD_TITLE: Riboflavin; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 131

CH$NAME: Riboflavin CH$NAME: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C17H20N4O6 CH$EXACT_MASS: 376.1383 CH$SMILES: Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 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$LINK: CHEBI 17015 CH$LINK: KEGG C00255 CH$LINK: PUBCHEM CID:493570 CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N CH$LINK: CHEMSPIDER 431981
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.758 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 375.1318 MS$FOCUSED_ION: PRECURSOR_M/Z 375.131 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0a4i-0091000000-8f391045e25f26d53384 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 48.0094 28 31 132.0206 30 34 184.097 30 34 209.0283 28 31 239.9917 28 31 255.0938 880 999 256.0943 44 49 288.9862 32 36 311.1138 28 31 328.9951 32 36 354.1415 32 36 375.1325 112 127 401.0874 28 31 //