ACCESSION: MSBNK-Fiocruz-FIO00189
RECORD_TITLE: Myricetin; 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] CB066_Myricetin_pos_50eV_CB000028.txt

CH$NAME: Myricetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.03757
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: CAS 529-44-2
CH$LINK: CHEBI 18152
CH$LINK: KEGG C10107
CH$LINK: KNAPSACK C00001071
CH$LINK: NIKKAJI J1.585G
CH$LINK: PUBCHEM 12293
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

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$FOCUSED_ION: BASE_PEAK 153.018700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0940000000-0b29721220164d18a890
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  105.070800 324.000000 22
  109.028800 769.000000 53
  111.007900 525.000000 36
  115.054800 525.000000 36
  121.029100 617.000000 43
  123.044700 279.000000 19
  125.023700 363.000000 25
  133.065400 426.000000 30
  137.023600 1993.000000 138
  139.039400 494.000000 34
  143.049500 311.000000 22
  147.044700 804.000000 56
  149.023300 334.000000 23
  152.011100 319.000000 22
  153.018700 14390.000000 999
  154.022000 1034.000000 72
  161.060000 955.000000 66
  163.039300 440.000000 31
  165.018300 976.000000 68
  166.025500 350.000000 24
  171.044500 1419.000000 99
  175.039000 520.000000 36
  177.054700 362.000000 25
  179.033900 1248.000000 87
  183.029100 222.000000 15
  187.038900 213.000000 15
  189.054700 1744.000000 121
  190.057700 211.000000 15
  191.033900 232.000000 16
  193.013200 275.000000 19
  195.029400 452.000000 31
  199.038800 724.000000 50
  200.045300 242.000000 17
  203.034000 1502.000000 104
  204.039300 291.000000 20
  205.049100 212.000000 15
  207.028900 220.000000 15
  208.036300 270.000000 19
  209.044600 205.000000 14
  216.041600 490.000000 34
  217.049400 5216.000000 362
  218.052700 684.000000 47
  219.028600 1269.000000 88
  221.044600 277.000000 19
  227.034000 579.000000 40
  229.048900 207.000000 14
  231.029000 234.000000 16
  232.035900 246.000000 17
  233.043900 229.000000 16
  235.059700 288.000000 20
  244.036600 469.000000 33
  245.044400 2844.000000 197
  246.047900 383.000000 27
  255.028800 368.000000 26
  273.039300 821.000000 57
  301.034700 208.000000 14
  319.045400 186.000000 13
//