ACCESSION: MSBNK-Fiocruz-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 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 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_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$FOCUSED_ION: BASE_PEAK 119.050200
MS$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
//