MassBank Record: FIO00212



 Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00212
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 30 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 151.003700 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0uxr-0900000000-cabe5e8a523a3dead758 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 83.014600 182.000000 16 93.035300 345.000000 31 107.014400 2078.000000 184 108.017700 162.000000 14 119.050300 11051.000000 978 120.053700 1058.000000 94 121.029300 158.000000 14 125.024500 129.000000 11 136.017000 140.000000 12 143.050100 251.000000 22 145.029700 244.000000 22 151.003700 11293.000000 999 152.007200 859.000000 76 153.008000 176.000000 16 161.060900 496.000000 44 164.011400 122.000000 11 165.019200 754.000000 67 169.014200 822.000000 73 177.019300 1080.000000 96 178.022700 144.000000 13 185.060600 424.000000 38 187.040500 983.000000 87 188.045000 139.000000 12 227.071800 312.000000 28 229.050500 441.000000 39 253.051000 226.000000 20 271.061500 1623.000000 144 272.064300 282.000000 25 //