MassBank Record: FIO00139



 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: FIO00139
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_50eV_000014.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 NEGATIVE 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 108.021800 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-0910000000-943c442894f2e6d36fe3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 107.013900 878.000000 344 108.021800 2552.000000 999 109.025500 172.000000 67 120.021800 118.000000 46 121.029200 100.000000 39 124.016800 275.000000 108 133.029100 439.000000 172 134.037100 1915.000000 750 135.044800 1828.000000 716 136.016300 2503.000000 980 137.020500 170.000000 67 143.049800 117.000000 46 147.044300 126.000000 49 148.053000 111.000000 43 151.003600 1482.000000 580 152.009700 137.000000 54 158.037300 368.000000 144 159.044300 116.000000 45 164.011400 832.000000 326 165.017900 153.000000 60 171.045000 262.000000 103 172.052000 166.000000 65 173.024200 158.000000 62 174.031500 241.000000 94 175.039500 290.000000 114 176.047200 199.000000 78 177.018900 270.000000 106 185.060700 230.000000 90 187.039800 123.000000 48 198.031800 144.000000 56 199.040000 407.000000 159 201.019300 441.000000 173 202.025400 112.000000 44 213.055500 233.000000 91 214.062100 105.000000 41 215.035000 136.000000 53 241.049700 200.000000 78 243.029300 154.000000 60 257.045800 124.000000 49 285.040200 500.000000 196 //