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MassBank Record: PR040190

Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040190
RECORD_TITLE: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Quercetin-3-O-glucose-6''-acetate
CH$NAME: Quercetin 3-(6''-acetylglucoside)
CH$NAME: Quercetin 3-(6-O-acetyl-beta-glucoside)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.10604
CH$SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
CH$LINK: CAS 54542-51-7
CH$LINK: KNAPSACK C00005955
CH$LINK: INCHIKEY IGLUNMMNDNWZOA-LNNZMUSMSA-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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 505.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0039000000-576c84df226acfd67989
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  151.0361 505.8 59
  179.0325 327.8 38
  243.0332 264.2 30
  254.0505 200.2 23
  255.0475 1065 124
  255.9445 230.9 26
  271.0415 2162 252
  271.9783 496 57
  272.9527 227.9 26
  297.8257 214.7 25
  298.9233 289.2 33
  300.0408 8553 999
  301.0128 3032 354
  301.9240 634.2 74
  302.8560 285.5 33
//

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