MassBank Record: FIO00199



 Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00199
RECORD_TITLE: Myricitrin; 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] CB067_Myricitrin_pos_50eV_CB000029.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$LINK: PUBCHEM 12294
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 319.044800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0219000000-35e5219a7017a2acee30 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 85.027500 2807.000000 54 111.007800 791.000000 15 129.054800 2732.000000 53 137.023300 707.000000 14 153.018300 5150.000000 100 165.018400 2804.000000 54 179.033700 864.000000 17 183.028900 625.000000 12 195.028900 643.000000 12 217.049400 1320.000000 26 245.044100 3121.000000 61 263.054700 893.000000 17 273.039000 4392.000000 85 274.042200 680.000000 13 290.042000 1192.000000 23 301.034300 1340.000000 26 303.049500 706.000000 14 319.044800 51459.000000 999 320.048200 6996.000000 136 321.050100 1176.000000 23 //