ACCESSION: MSBNK-Fiocruz-FIO00587
RECORD_TITLE: Quercitrin; 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] CBA03_Quercitrin_neg_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 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$FOCUSED_ION: BASE_PEAK 271.024600
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uk9-0194000000-078c0ba7b8b4b783e295
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.014000 163.076920 10
  108.021600 215.692310 13
  109.029800 293.846160 18
  121.029500 329.230770 20
  135.008800 289.846160 18
  148.016300 364.307680 22
  149.024300 242.153840 15
  151.003700 2280.307600 140
  152.008100 337.846160 21
  163.003600 1035.692300 64
  164.010700 424.923070 26
  169.014100 328.000000 20
  178.998500 1082.153800 66
  180.002600 184.307690 11
  187.040100 232.615390 14
  190.999000 190.769230 12
  192.006600 289.846160 18
  201.055600 271.384610 17
  203.034300 176.307690 11
  211.040000 534.461550 33
  215.035200 239.076920 15
  216.042500 425.846160 26
  226.026800 347.692320 21
  227.034600 895.076900 55
  228.040100 239.076920 15
  229.050200 462.769230 28
  239.034100 265.538450 16
  240.039700 171.692310 11
  243.029600 3720.923100 228
  244.034500 658.769230 40
  245.044800 1390.769300 85
  246.048300 244.307690 15
  254.021900 871.384640 53
  255.029800 7625.231000 468
  256.033200 1157.230700 71
  257.040300 345.538450 21
  271.024600 16272.308000 999
  271.088500 174.769230 11
  272.029000 2797.846200 172
  273.038300 902.153870 55
  274.042200 167.384610 10
  283.024700 806.769230 50
  284.029800 236.615390 15
  299.019700 499.076930 31
  300.027200 14482.770000 889
  300.080200 182.153840 11
  301.033600 4958.461400 304
  301.095700 188.923080 12
  302.036400 903.076900 55
  303.039300 172.000000 11
//