MassBank Record: FIO00214



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

ACCESSION: FIO00214
RECORD_TITLE: Naringenin; 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] CB070_Naringenin_neg_50eV_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 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 119.050100 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-d8ee697bae1e5b5e71a8 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 83.014900 246.000000 20 93.034500 358.000000 30 107.013800 653.000000 54 108.021400 124.000000 10 117.034700 572.000000 47 119.050100 12101.000000 999 120.053600 1314.000000 108 143.050200 485.000000 40 145.029600 489.000000 40 151.003400 380.000000 31 161.060400 170.000000 14 177.018300 132.000000 11 187.040100 366.000000 30 //