MassBank Record: TY000206



 Hesperidin; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000206
RECORD_TITLE: Hesperidin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (2010.10.14, 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hesperidin CH$NAME: Cirantin CH$NAME: Hesperidoside CH$NAME: (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one CH$NAME: Hesp-7-Glc-6pp-Rha CH$NAME: Hesperetin 7-O-rutinoside CH$NAME: Hesperetin 7-rhamnoglucoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C28H34O15 CH$EXACT_MASS: 610.18977 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 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$LINK: CHEBI 28775 CH$LINK: CHEMSPIDER 10176 CH$LINK: COMPTOX DTXSID9044328 CH$LINK: INCHIKEY QUQPHWDTPGMPEX-QJBIFVCTSA-N CH$LINK: KEGG C09755 CH$LINK: KNAPSACK C00000970 CH$LINK: NIKKAJI J4.480F CH$LINK: PUBCHEM CID:10621
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.472083 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 301.065400 MS$FOCUSED_ION: PRECURSOR_M/Z 609.181700
PK$SPLASH: splash10-0udi-0029000000-15e7bff1df4ba788d095 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 198.022200 6449.000000 11 199.037700 27618.000000 48 200.042200 3367.000000 6 201.022000 12992.000000 23 215.032200 13039.000000 23 215.483300 2811.000000 5 224.044400 4367.000000 8 226.062600 4876.000000 8 227.031600 10816.000000 19 233.094800 2255.000000 4 239.074500 2255.000000 4 241.054700 8052.000000 14 242.055300 25371.000000 44 243.058000 2811.000000 5 257.082400 5987.000000 10 258.054000 8687.000000 15 268.043700 8005.000000 14 283.052400 14137.000000 25 286.051200 37060.000000 64 287.043400 2255.000000 4 301.065400 575497.000000 999 301.232100 9658.000000 17 301.382200 13528.000000 23 301.599100 6193.000000 11 301.832800 3188.000000 6 302.066600 87474.000000 152 307.064000 4367.000000 8 310.051700 4367.000000 8 325.068500 15154.000000 26 886.169800 2255.000000 4 1131.088700 2255.000000 4 1148.347400 2679.000000 5 1235.890800 2255.000000 4 //

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