ACCESSION: MSBNK-RIKEN-PR040051
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxyflavone
CH$NAME: Quercetin
CH$NAME: Quer
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.04265
CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 6151-25-3
CH$LINK: KAPPAVIEW KPC00937
CH$LINK: KEGG C00389
CH$LINK: KNAPSACK C00004631
CH$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 301
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0pi0-1900000000-272962af7f0845810af5
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  63.0565 238 109
  65.0388 459 212
  65.8457 53 24
  83.0529 694 320
  83.8655 61 28
  93.0713 494 228
  93.9228 68 31
  95.0122 84 38
  96.0350 105 48
  106.2407 46 21
  107.0446 1867 862
  107.9581 379 175
  109.0090 381 176
  109.8356 61 28
  110.8587 48 22
  117.1232 45 20
  118.9831 56 25
  120.0683 107 49
  121.0643 1673 773
  121.9168 214 98
  122.8908 88 40
  124.0176 95 43
  124.9845 76 35
  128.9623 43 19
  131.9021 52 24
  133.0248 72 33
  135.0750 92 42
  136.0300 81 37
  137.0404 75 34
  139.0623 143 66
  143.0321 57 26
  145.0173 81 37
  145.9622 49 22
  147.0458 86 39
  148.0376 87 40
  149.0800 329 152
  150.0403 123 56
  151.0352 2162 999
  151.9060 364 168
  152.7914 98 45
  153.7569 54 24
  155.0483 59 27
  157.0801 59 27
  158.0831 73 33
  159.0621 161 74
  159.9737 47 21
  161.0693 203 93
  161.9962 77 35
  163.0228 189 87
  164.0166 200 92
  164.9389 72 33
  167.0715 54 24
  171.0791 50 23
  173.0276 58 26
  175.0747 81 37
  177.0737 59 27
  178.9990 134 61
  183.0540 96 44
  184.9905 66 30
  187.0271 87 40
  193.0483 64 29
  199.0578 82 37
  201.0829 93 42
  203.0691 58 26
  211.0376 85 39
  213.0655 52 24
  227.0285 134 61
  229.0430 53 24
  230.0183 48 22
  243.0412 99 45
  245.0582 75 34
  255.0025 52 24
  256.0732 55 25
  271.0311 44 20
//