ACCESSION: MSBNK-Fiocruz-FIO00169
RECORD_TITLE: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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] CB053_Isoquercitrin_neg_50eV_000017.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 300.027300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uk9-0096000000-2a8faa231ffe4833d3e5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  121.029400 155.000000 14
  148.016700 127.000000 11
  151.003400 714.000000 64
  163.003400 375.000000 33
  164.011400 122.000000 11
  178.998200 346.000000 31
  211.039800 134.000000 12
  216.042500 164.000000 15
  226.026300 126.000000 11
  227.034900 298.000000 27
  229.050800 123.000000 11
  243.029500 1639.000000 146
  244.034800 244.000000 22
  245.044300 302.000000 27
  254.021900 483.000000 43
  255.029500 3790.000000 338
  256.033100 564.000000 50
  271.024500 8827.000000 787
  272.029000 1442.000000 129
  273.036600 266.000000 24
  283.024600 234.000000 21
  299.019000 209.000000 19
  300.027300 11198.000000 999
  301.032600 2858.000000 255
  302.035900 414.000000 37
//