MassBank Record: FIO00204



 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: 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$LINK: PUBCHEM 12294
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 316.022800 MS$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 //