MassBank Record: FIO00138



 Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00138
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 40 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 164.011600 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gw0-0920000000-b833f9a80eb4ea8d3b13 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 107.014300 856.000000 184 108.022100 1788.000000 384 109.025200 147.000000 32 120.021900 150.000000 32 124.016200 305.000000 65 125.024100 227.000000 49 133.029400 140.000000 30 134.037200 2800.000000 601 135.044700 1188.000000 255 136.016400 4513.000000 969 137.020000 346.000000 74 149.060500 180.000000 39 151.003700 4131.000000 887 152.009400 386.000000 83 158.037100 425.000000 91 160.016500 149.000000 32 161.024700 101.000000 22 164.011600 4652.000000 999 165.016300 497.000000 107 171.045100 157.000000 34 172.052800 212.000000 46 173.024200 118.000000 25 174.032500 433.000000 93 175.039500 253.000000 54 176.047600 299.000000 64 177.019600 487.000000 105 185.060200 142.000000 30 186.068500 126.000000 27 187.039800 139.000000 30 188.048300 137.000000 29 191.071900 117.000000 25 198.032600 108.000000 23 199.040100 629.000000 135 200.047400 442.000000 95 201.019500 712.000000 153 202.026600 287.000000 62 203.033900 101.000000 22 213.055900 306.000000 66 214.063700 529.000000 114 215.035200 317.000000 68 216.042800 184.000000 40 217.049800 146.000000 31 227.035100 135.000000 29 240.043100 213.000000 46 241.051100 520.000000 112 242.058500 416.000000 89 243.030700 155.000000 33 257.045100 169.000000 36 269.046200 192.000000 41 285.041100 1359.000000 292 286.046500 315.000000 68 //