MassBank Record: FIO00213



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

ACCESSION: FIO00213
RECORD_TITLE: Naringenin; 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] CB070_Naringenin_neg_40eV_000021.txt

CH$NAME: Naringenin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06847 CH$SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 CH$LINK: CAS 480-41-1 CH$LINK: CHEBI 17846 CH$LINK: KEGG C00509 CH$LINK: KNAPSACK C00000982 CH$LINK: NIKKAJI J325.849A CH$LINK: PUBCHEM 3792
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 119.050200 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-a41225d5baa6cee98b04 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 83.015100 232.000000 19 93.035200 243.000000 20 107.014300 1683.000000 141 108.020600 144.000000 12 117.034800 193.000000 16 119.050200 11950.000000 999 120.053700 1120.000000 94 121.029200 161.000000 13 136.016300 175.000000 15 137.023800 193.000000 16 143.049800 522.000000 44 145.029200 431.000000 36 151.003800 2714.000000 227 152.007300 244.000000 20 161.060700 759.000000 63 165.018900 362.000000 30 169.014300 197.000000 16 177.019200 350.000000 29 185.060800 351.000000 29 187.039800 1446.000000 121 188.044500 144.000000 12 201.056000 141.000000 12 229.051000 166.000000 14 //