ACCESSION: MSBNK-Fiocruz-FIO00204
RECORD_TITLE: Myricitrin; 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] CB067_Myricitrin_neg_50eV_000020.txt

CH$NAME: Myricitrin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
CH$LINK: CAS 17912-87-7
CH$LINK: KEGG C10108
CH$LINK: KNAPSACK C00005730
CH$LINK: NIKKAJI J986E
CH$LINK: PUBCHEM 12294
CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N
CH$LINK: COMPTOX DTXSID40170771

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$FOCUSED_ION: BASE_PEAK 316.022800
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-0195000000-0a4501fef811344909b6
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  124.016100 244.000000 18
  137.024400 392.000000 29
  151.003600 980.000000 73
  152.010100 179.000000 13
  163.003500 296.000000 22
  164.011100 337.000000 25
  178.998400 1024.000000 77
  204.042700 313.000000 23
  214.026800 814.000000 61
  227.034700 235.000000 18
  232.037900 255.000000 19
  242.022000 1271.000000 95
  243.029100 591.000000 44
  244.035800 141.000000 11
  255.029900 146.000000 11
  259.024900 1714.000000 129
  260.030600 253.000000 19
  261.039500 189.000000 14
  270.017100 2488.000000 187
  271.024800 8716.000000 653
  272.028100 1281.000000 96
  273.031100 206.000000 15
  287.019900 5892.000000 442
  288.025300 1047.000000 78
  289.029400 168.000000 13
  299.020000 188.000000 14
  300.027400 241.000000 18
  315.015200 148.000000 11
  316.022800 13325.000000 999
  317.027400 2826.000000 212
  318.029500 495.000000 37
//