ACCESSION: MSBNK-Fiocruz-FIO00134
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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$FOCUSED_ION: BASE_PEAK 153.018400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-4507636d98e7b6ebd382
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  89.038000 3554.000000 39
  97.028500 1456.000000 16
  106.041200 1250.000000 14
  111.007900 1089.000000 12
  117.033600 12471.000000 137
  118.037300 958.000000 10
  122.036300 1189.000000 13
  123.044000 1862.000000 20
  134.036300 8680.000000 95
  135.043000 1738.000000 19
  136.051500 1523.000000 17
  137.059600 2292.000000 25
  145.028400 2578.000000 28
  149.059700 12203.000000 134
  150.062900 956.000000 10
  153.018400 91207.000000 999
  154.021700 5964.000000 65
  163.038800 2002.000000 22
  177.054500 2694.000000 30
  179.033700 2166.000000 24
  287.054700 1086.000000 12
//