MassBank Record: PR040196



 Quercitrin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040196
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (2008.03.03, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Quercetin-3-O-rhamnoside CH$NAME: Quercitrin CH$NAME: Quer_3_Rha CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$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 522-12-3 117-39-5 6151-25-3 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: PUBCHEM CID:5280459 SID:4883 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-0289000000-b59cf2bcc51db51c767d PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 121.0431 198.5 30 151.0356 1370 208 151.9167 263.1 40 163.0358 299.2 45 179.0195 784.4 119 179.8787 132.7 20 211.0659 176.6 26 227.0651 206.7 31 229.0323 172.5 26 243.0585 516.3 78 243.9649 182 27 245.0346 234 35 247.3433 139.7 21 254.0251 283.3 43 255.0475 2150 327 255.9860 546.6 83 256.8956 192.5 29 271.0419 3649 556 271.9753 977.8 149 272.9560 478.5 72 273.8986 167.2 25 283.0338 321.1 48 297.3925 187.3 28 299.0858 279.1 42 300.0406 6549 999 301.0238 3870 590 301.9610 955.2 145 302.8232 310 47 303.6892 161 24 //