ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000169
RECORD_TITLE: Quercetin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Quercetin
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.04265
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$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$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 733.695 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 303.04993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0397000000-617019adfc8fd573e507
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  84.837936 2643.476074 1
  107.205513 2859.473145 2
  109.028145 18428.505859 10
  111.00737 45087.539062 25
  112.695389 2879.635254 2
  121.028114 66539.15625 37
  127.039261 6071.553711 3
  135.043564 4206.478516 2
  137.023178 226660.65625 126
  145.064575 7704.795898 4
  149.023254 80531.398438 45
  151.804108 3100.965332 2
  153.018066 208667.296875 116
  155.048386 3388.022949 2
  157.064804 5571.603516 3
  158.265488 3066.534912 2
  159.044785 3745.688965 2
  161.059525 65009.335938 36
  161.347 3151.25 2
  163.038925 62568.609375 35
  165.018097 633778.375 351
  166.026428 27365.150391 15
  173.059479 24230.179688 13
  175.037735 3545.592285 2
  177.01796 17153.492188 9
  180.721786 2945.892334 2
  183.044525 13793.991211 8
  183.757446 2506.29541 1
  185.059891 11518.020508 6
  187.038879 40045.921875 22
  189.017212 3133.604492 2
  191.034058 19104.865234 11
  193.049271 7643.494141 4
  195.028671 70031.703125 39
  197.765182 2810.737305 2
  201.054504 158380.796875 88
  205.049454 31687.019531 18
  207.028702 5424.160645 3
  211.039185 4299.089355 2
  213.05452 74462.960938 41
  214.056702 3222.467773 2
  215.034042 39261.355469 22
  217.048462 6499.131836 4
  219.065125 42197.753906 23
  220.618973 3589.24585 2
  223.037109 4782.467773 3
  228.039764 3558.62793 2
  228.65918 6593.649902 4
  228.898651 6050.999512 3
  229.0495 1063286.25 589
  229.201508 4526.692871 3
  229.435577 3264.105713 2
  230.052673 27610.740234 15
  233.044876 8347.357422 5
  239.034012 26131.357422 14
  241.049515 13857.34375 8
  243.028168 4489.228516 2
  246.051117 5897.45752 3
  247.060287 297834.71875 165
  248.063309 7844.801758 4
  256.57608 5471.59375 3
  256.865631 4464.422852 2
  257.044464 1165203.625 645
  257.22287 3887.055176 2
  258.047913 34023.574219 19
  261.038788 7521.971191 4
  267.030151 8239.254883 5
  274.047211 185890.15625 103
  275.054779 74869.203125 41
  276.05954 3381.362061 2
  280.698792 2734.743896 2
  284.504791 2414.481934 1
  284.827362 4592.65332 3
  285.039429 572873.75 317
  285.614594 2915.989502 2
  286.043427 21113.486328 12
  294.887573 2876.890137 2
  302.44635 6800.86084 4
  302.820099 8681.856445 5
  303.049957 1393286.25 771
  303.451752 8213.56543 5
  303.664825 4912.870117 3
  303.820557 10852.897461 6
  304.052979 1804166.75 999
  304.284363 7227.760742 4
  304.441467 3556.022461 2
  304.645721 4387.067871 2
//