ACCESSION: MSBNK-Fiocruz-FIO00138
RECORD_TITLE: Hesperetin; 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] CB046_Hesperetin_neg_40eV_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 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$FOCUSED_ION: BASE_PEAK 164.011600
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gw0-0920000000-b833f9a80eb4ea8d3b13
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  107.014300 856.000000 184
  108.022100 1788.000000 384
  109.025200 147.000000 32
  120.021900 150.000000 32
  124.016200 305.000000 65
  125.024100 227.000000 49
  133.029400 140.000000 30
  134.037200 2800.000000 601
  135.044700 1188.000000 255
  136.016400 4513.000000 969
  137.020000 346.000000 74
  149.060500 180.000000 39
  151.003700 4131.000000 887
  152.009400 386.000000 83
  158.037100 425.000000 91
  160.016500 149.000000 32
  161.024700 101.000000 22
  164.011600 4652.000000 999
  165.016300 497.000000 107
  171.045100 157.000000 34
  172.052800 212.000000 46
  173.024200 118.000000 25
  174.032500 433.000000 93
  175.039500 253.000000 54
  176.047600 299.000000 64
  177.019600 487.000000 105
  185.060200 142.000000 30
  186.068500 126.000000 27
  187.039800 139.000000 30
  188.048300 137.000000 29
  191.071900 117.000000 25
  198.032600 108.000000 23
  199.040100 629.000000 135
  200.047400 442.000000 95
  201.019500 712.000000 153
  202.026600 287.000000 62
  203.033900 101.000000 22
  213.055900 306.000000 66
  214.063700 529.000000 114
  215.035200 317.000000 68
  216.042800 184.000000 40
  217.049800 146.000000 31
  227.035100 135.000000 29
  240.043100 213.000000 46
  241.051100 520.000000 112
  242.058500 416.000000 89
  243.030700 155.000000 33
  257.045100 169.000000 36
  269.046200 192.000000 41
  285.041100 1359.000000 292
  286.046500 315.000000 68
//