ACCESSION: MSBNK-Fiocruz-FIO00164
RECORD_TITLE: Isoquercitrin; 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] CB053_Isoquercitrin_pos_50eV_CB000025.txt

CH$NAME: Isoquercitrin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 21637-25-2
CH$LINK: CHEBI 28299
CH$LINK: KEGG C05623
CH$LINK: KNAPSACK C00005373
CH$LINK: NIKKAJI J11.252F
CH$LINK: PUBCHEM 7940
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N

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$FOCUSED_ION: BASE_PEAK 303.050900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-29733c57848cecc33e70
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  85.027700 1270.000000 14
  97.028500 1180.000000 13
  109.028600 942.000000 10
  127.039400 1317.000000 14
  137.023800 2042.000000 22
  153.018800 3154.000000 35
  165.018700 2323.000000 25
  229.049900 3678.000000 40
  247.060600 1283.000000 14
  257.044900 3131.000000 34
  285.040100 2239.000000 25
  303.050900 91265.000000 999
  304.054300 13084.000000 143
  305.056100 2043.000000 22
//