MassBank Record: FIO00487



 Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00487
RECORD_TITLE: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB217_Hesperidin_pos_50eV_CB000076.txt

CH$NAME: Hesperidin CH$COMPOUND_CLASS: Natural Product; 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: CHEBI 28775 CH$LINK: KEGG C09755 CH$LINK: KNAPSACK C00000970 CH$LINK: NIKKAJI J4.480F CH$LINK: PUBCHEM 11943
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 303.086300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0819000000-3ad8fb39515b5eaa0fd2 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 85.027500 3952.000000 43 129.054800 7191.000000 79 147.065200 1283.000000 14 151.075400 2272.000000 25 153.018300 38984.000000 427 154.021700 2712.000000 30 165.018100 1367.000000 15 171.028800 3377.000000 37 177.054500 26747.000000 293 178.057900 2386.000000 26 179.033700 5125.000000 56 195.028500 9298.000000 102 219.028400 3612.000000 40 245.044100 3152.000000 35 263.054700 4099.000000 45 285.075500 1864.000000 20 303.086300 91152.000000 999 304.089500 13194.000000 145 305.091800 1750.000000 19 //