ACCESSION: MSBNK-Washington_State_Univ-BML00087
RECORD_TITLE: Riboflavin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-0a4i-0090000000-b683f76d54995777550d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.741 29 14
  116.0456 31 15
  116.751 20 9
  210.0648 28 13
  210.9317 33 16
  212.0824 236 112
  217.002 40 19
  241.0709 145 69
  248.9 21 10
  255.0889 2104 999
  255.1217 35 17
  255.1396 31 15
  255.1949 30 14
  255.2403 30 14
  255.5387 22 10
  255.5614 23 11
  294.5872 24 11
//