ACCESSION: MSBNK-Fiocruz-FIO00582
RECORD_TITLE: Quercitrin; 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] CBA03_Quercitrin_pos_50eV.txt

CH$NAME: Quercitrin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 522-12-3
CH$LINK: CHEBI 17558
CH$LINK: KEGG C01750
CH$LINK: KNAPSACK C00005374
CH$LINK: NIKKAJI J1.578D
CH$LINK: PUBCHEM 4883
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
CH$LINK: COMPTOX DTXSID50200230

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$FOCUSED_ION: BASE_PEAK 303.050300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0119000000-1a3c3fce48377911b3d2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  85.026100 996.000000 41
  129.055100 1015.200000 42
  137.024000 719.599980 30
  153.019000 1049.600000 43
  165.018200 747.599980 31
  183.029600 250.399990 10
  201.054800 327.200010 13
  229.049100 1069.200000 44
  247.060400 548.400020 23
  257.044500 1130.000000 46
  274.048000 417.200010 17
  285.039900 700.000000 29
  303.050300 24305.199000 999
  304.053500 3904.399900 160
  305.055900 732.400020 30
//