ACCESSION: MSBNK-Fiocruz-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 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 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_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$FOCUSED_ION: BASE_PEAK 151.003700
MS$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
//