ACCESSION: MSBNK-RIKEN-PR020041
RECORD_TITLE: Eriodictyol-7-O-glucoside; 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$NAME: Eriodictyol-7-O-glucoside
CH$NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one
CH$NAME: Pyracanthoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.11621
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC2c(c3)cc(O)c(O)c3
CH$IUPAC: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
CH$LINK: CAS 38965-51-4
CH$LINK: NIKKAJI J319.879K
CH$LINK: PUBCHEM CID:3084727
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-SFTVRKLSSA-N

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 9.29 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 451/289
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0f79-0090500000-4b143dfa7cb0a56ec737
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  207.2081 7.354 12
  213.9834 8.101 13
  220.2186 15.23 25
  223.0528 6.139 10
  259.0636 7.101 12
  287.0721 76.50 127
  288.1206 9.354 16
  289.0754 602.4 999
  290.0741 104.8 174
  290.9851 34.71 58
  451.1287 317.7 527
  452.1413 89.88 149
  453.0888 29.57 49
  453.9349 10.19 17
  455.1419 11.18 19
  466.1444 18.49 31
  468.1977 9.203 15
  475.0567 6.089 10
  489.0989 7.101 12
  494.1696 10.19 17
  901.2386 33.58 56
  903.2355 8.114 13
  904.1472 12.15 20
  916.2566 7.139 12
  919.2494 6.114 10
  923.2176 6.089 10
  954.1628 6.190 10
//