ACCESSION: MSBNK-Fiocruz-FIO00131
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB046_Hesperetin_pos_20eV_CB000021.txt

CH$NAME: Hesperetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.07904
CH$SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
CH$LINK: CAS 520-33-2
CH$LINK: CHEBI 28230
CH$LINK: KEGG C01709
CH$LINK: KNAPSACK C00000968
CH$LINK: NIKKAJI J9.235E
CH$LINK: PUBCHEM 4847
CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N
CH$LINK: COMPTOX DTXSID4022319

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: BASE_PEAK 303.086400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufr-0906000000-4ff368578ae1225967b0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  137.059700 2047.000000 16
  151.075200 1917.000000 15
  153.018200 67561.000000 533
  154.021600 4158.000000 33
  171.028700 3117.000000 25
  177.054500 107500.000000 849
  178.057900 9211.000000 73
  179.033800 12491.000000 99
  201.054400 1821.000000 14
  219.065200 1561.000000 12
  261.075600 1301.000000 10
  285.075700 4129.000000 33
  303.086400 126538.000000 999
  304.089800 17445.000000 138
  305.092000 2669.000000 21
//