ACCESSION: MSBNK-Fiocruz-FIO00276
RECORD_TITLE: Quercetin; 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] CB109_Quercetin_pos_50eV_CB000041.txt

CH$NAME: Quercetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
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$LINK: CAS 117-39-5
CH$LINK: CHEBI 16243
CH$LINK: KEGG C00389
CH$LINK: KNAPSACK C00004631
CH$LINK: NIKKAJI J2.907F
CH$LINK: PUBCHEM 3679
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.018400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0930000000-fc811aa14c3f21dd2d87
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  95.049100 349.000000 17
  105.033900 631.000000 31
  107.049700 283.000000 14
  109.028600 833.000000 40
  111.008000 678.000000 33
  115.054600 873.000000 42
  117.069900 796.000000 39
  121.028700 1852.000000 90
  123.044300 938.000000 45
  127.054400 790.000000 38
  128.061500 393.000000 19
  131.049300 983.000000 48
  133.028700 483.000000 23
  135.044200 577.000000 28
  136.015500 342.000000 17
  137.023600 7422.000000 360
  138.027100 530.000000 26
  139.054100 231.000000 11
  143.049300 328.000000 16
  145.064900 1906.000000 92
  149.023500 607.000000 29
  151.038900 252.000000 12
  153.018400 20606.000000 999
  154.021700 1285.000000 62
  155.049500 5652.000000 274
  156.053100 576.000000 28
  157.064800 262.000000 13
  159.043900 620.000000 30
  160.051200 274.000000 13
  161.059700 806.000000 39
  163.038900 1156.000000 56
  165.018200 1520.000000 74
  166.024900 421.000000 20
  173.059700 3272.000000 159
  174.063200 388.000000 19
  177.054500 385.000000 19
  179.033800 1200.000000 58
  183.044000 2586.000000 125
  184.050300 748.000000 36
  187.039000 1561.000000 76
  191.033800 299.000000 14
  200.046500 664.000000 32
  201.054500 4695.000000 228
  202.058300 537.000000 26
  203.034000 664.000000 32
  205.049200 316.000000 15
  211.039000 1202.000000 58
  212.043900 230.000000 11
  215.033600 227.000000 11
  217.049700 378.000000 18
  219.028700 252.000000 12
  228.041500 1059.000000 51
  229.049500 6718.000000 326
  230.052700 859.000000 42
  232.036700 361.000000 18
  239.033800 627.000000 30
  245.044300 474.000000 23
  256.036400 284.000000 14
  257.044500 1546.000000 75
  258.049700 320.000000 16
  274.047100 370.000000 18
  285.039700 715.000000 35
  303.049900 684.000000 33
//