ACCESSION: MSBNK-Fiocruz-FIO00137
RECORD_TITLE: Hesperetin; 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] CB046_Hesperetin_neg_30eV_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 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$FOCUSED_ION: BASE_PEAK 164.011100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w2i-0961000000-8406f0210238c955e23e
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  107.014000 235.000000 29
  108.021800 215.000000 27
  124.016000 164.000000 20
  125.024100 456.000000 56
  134.036900 1758.000000 217
  135.043400 378.000000 47
  136.016100 1831.000000 226
  137.020100 158.000000 20
  149.060600 444.000000 55
  151.003300 5000.000000 618
  152.009100 423.000000 52
  158.037000 333.000000 41
  160.016400 132.000000 16
  164.011100 8076.000000 999
  165.015000 799.000000 99
  169.013700 104.000000 13
  172.053200 118.000000 15
  173.061000 209.000000 26
  174.031900 1009.000000 125
  175.037500 187.000000 23
  176.047100 157.000000 19
  177.018900 379.000000 47
  187.040600 178.000000 22
  188.047800 177.000000 22
  191.071700 299.000000 37
  196.001400 124.000000 15
  198.032100 116.000000 14
  199.039900 912.000000 113
  200.047200 779.000000 96
  201.019000 1114.000000 138
  202.025500 391.000000 48
  213.055700 168.000000 21
  214.063100 641.000000 79
  215.034900 482.000000 60
  216.042200 341.000000 42
  217.049600 408.000000 50
  218.057700 114.000000 14
  224.047800 152.000000 19
  225.054300 113.000000 14
  227.034800 248.000000 31
  230.058000 183.000000 23
  233.081700 166.000000 21
  240.042400 340.000000 42
  241.050100 748.000000 93
  242.058200 2568.000000 318
  243.061800 366.000000 45
  244.036900 144.000000 18
  257.081700 1170.000000 145
  258.053500 745.000000 92
  259.059000 202.000000 25
  268.037600 497.000000 61
  269.044400 143.000000 18
  283.060800 298.000000 37
  285.040300 912.000000 113
  286.048000 2792.000000 345
  287.051200 478.000000 59
  301.071600 2507.000000 310
  302.075100 468.000000 58
//