ACCESSION: MSBNK-RIKEN-PR020061
RECORD_TITLE: Homoorientin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Luteolin-6-C-glucoside
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CH$NAME: Isoorientin
CH$NAME: Homoorietin
CH$NAME: luteolin-6-C-glucoside
CH$NAME: Homoorientin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 4261-42-1
CH$LINK: CHEBI 17965
CH$LINK: KEGG C01821
CH$LINK: NIKKAJI J14.555F
CH$LINK: PUBCHEM SID:4945 CID:114776
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N
CH$LINK: COMPTOX DTXSID50962609

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.27 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0002-0000900000-89b072043bb94302839a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  447.0897 195.5 61
  448.1491 60.30 19
  449.0969 3209 999
  450.1159 588.3 183
  451.0652 199.0 62
  451.9706 60.09 19
//