ACCESSION: MSBNK-BGC_Munich-RP013111
RECORD_TITLE: Riboflavin; LC-ESI-QTOF; MS2; CE: 10; 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$LINK: CHEMSPIDER 431981
CH$LINK: COMPTOX DTXSID8021777

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-004i-0039000000-549fbc0a59262f64680e
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  89.1076 28 26
  93.1474 36 34
  152.0963 32 30
  171.0929 42 40
  240.1505 34 32
  255.0927 228 219
  258.1092 40 38
  267.0989 36 34
  299.0059 34 32
  375.1324 1038 999
//