ACCESSION: PR100354
RECORD_TITLE: Hesperidin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Hesperidin
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Vitamin P
CH$NAME: Hesperidoside
CH$NAME: hesperetin-7-O-rutinoside
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$NAME: Bioflavonoid
CH$NAME: Citrin
CH$NAME: Cirantin
CH$NAME: Hesperetin-1-rhamnosido-D-Glucose
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.18977
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 520-26-3
CH$LINK: CHEMSPIDER 10176
CH$LINK: KEGG C09755
CH$LINK: KNAPSACK C00000970
CH$LINK: PUBCHEM CID:10621
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 611.19756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0507 274.1 172
  85.0299 404.4 253
  129.0564 179 112
  153.0198 557.5 349
  177.0560 414.5 259
  179.0358 104.2 65
  195.0307 166 104
  219.0307 74.92 47
  245.0454 68.14 43
  263.0567 99.52 62
  303.0877 1596 999
  345.0984 103.5 65
  369.0991 64.81 41
  413.1249 111 69
  431.1354 119.6 75
  449.1454 273.4 171
  465.1396 184.1 115
  611.1976 99.48 62
