ACCESSION: MSBNK-Fiocruz-FIO00211
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 CID:439246
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID1022392

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 20 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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.061300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fk9-0790000000-01d21d6049f2491536ae
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.034700 277.000000 12
  107.014000 500.000000 21
  119.050100 3996.000000 171
  120.053400 326.000000 14
  151.003500 13849.000000 592
  152.006900 1183.000000 51
  165.019400 530.000000 23
  169.014100 1059.000000 45
  177.019200 1848.000000 79
  227.071300 364.000000 16
  271.061300 23352.000000 999
  272.064700 4110.000000 176
  273.066500 658.000000 28
//