ACCESSION: MSBNK-Fiocruz-FIO00139
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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] CB046_Hesperetin_neg_50eV_000014.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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 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$FOCUSED_ION: BASE_PEAK 108.021800
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0910000000-943c442894f2e6d36fe3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  107.013900 878.000000 344
  108.021800 2552.000000 999
  109.025500 172.000000 67
  120.021800 118.000000 46
  121.029200 100.000000 39
  124.016800 275.000000 108
  133.029100 439.000000 172
  134.037100 1915.000000 750
  135.044800 1828.000000 716
  136.016300 2503.000000 980
  137.020500 170.000000 67
  143.049800 117.000000 46
  147.044300 126.000000 49
  148.053000 111.000000 43
  151.003600 1482.000000 580
  152.009700 137.000000 54
  158.037300 368.000000 144
  159.044300 116.000000 45
  164.011400 832.000000 326
  165.017900 153.000000 60
  171.045000 262.000000 103
  172.052000 166.000000 65
  173.024200 158.000000 62
  174.031500 241.000000 94
  175.039500 290.000000 114
  176.047200 199.000000 78
  177.018900 270.000000 106
  185.060700 230.000000 90
  187.039800 123.000000 48
  198.031800 144.000000 56
  199.040000 407.000000 159
  201.019300 441.000000 173
  202.025400 112.000000 44
  213.055500 233.000000 91
  214.062100 105.000000 41
  215.035000 136.000000 53
  241.049700 200.000000 78
  243.029300 154.000000 60
  257.045800 124.000000 49
  285.040200 500.000000 196
//