MassBank Record: FIO00134



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

ACCESSION: FIO00134
RECORD_TITLE: Hesperetin; 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] CB046_Hesperetin_pos_50eV_CB000021.txt

CH$NAME: Hesperetin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C16H14O6 CH$EXACT_MASS: 302.07904 CH$SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 CH$LINK: CAS 520-33-2 CH$LINK: CHEBI 28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E CH$LINK: PUBCHEM 4847
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 153.018400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0900000000-4507636d98e7b6ebd382 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 89.038000 3554.000000 39 97.028500 1456.000000 16 106.041200 1250.000000 14 111.007900 1089.000000 12 117.033600 12471.000000 137 118.037300 958.000000 10 122.036300 1189.000000 13 123.044000 1862.000000 20 134.036300 8680.000000 95 135.043000 1738.000000 19 136.051500 1523.000000 17 137.059600 2292.000000 25 145.028400 2578.000000 28 149.059700 12203.000000 134 150.062900 956.000000 10 153.018400 91207.000000 999 154.021700 5964.000000 65 163.038800 2002.000000 22 177.054500 2694.000000 30 179.033700 2166.000000 24 287.054700 1086.000000 12 //