ACCESSION: MSBNK-Washington_State_Univ-BML00091
RECORD_TITLE: Riboflavin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.581

CH$NAME: Riboflavin
CH$NAME: 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-3,10-dihydrobenzo[g]pteridine-2,4 -dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₄O₆
CH$EXACT_MASS: 376.138284
CH$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$LINK: CHEMSPIDER 1043
CH$LINK: PUBCHEM CID:1072
CH$LINK: INCHIKEY AUNGANRZJHBGPY-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.275
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1310
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0091000000-b7a5eb3489046f79a3c6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.6273 26 15
  162.401 22 13
  202.0585 40 23
  212.0827 39 22
  217.0035 109 62
  241.0737 29 17
  243.1107 37 21
  252.5358 33 19
  255.0878 1754 999
  255.1289 166 95
  255.1573 26 15
  255.1686 27 15
  255.2342 26 15
  255.6898 21 12
  257.1173 39 22
  268.5685 33 19
  284.0752 34 19
  292.984 30 17
  316.861 27 15
  375.1283 422 240
//