ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000168
RECORD_TITLE: Quercetin; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 733.323 s
AC$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$SPLASH: splash10-0udi-0139000000-4ec0ac744a93b064c5d4
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  84.585587 3933.881836 1
  93.033134 3878.165283 1
  101.77961 3392.497559 1
  109.028229 15439.62793 3
  109.711578 4340.135254 1
  111.007355 36990.761719 6
  121.028114 70668.078125 12
  123.082275 4507.222168 1
  127.038353 5030.144043 1
  135.043365 7020.680664 1
  137.023163 205245.71875 33
  145.063843 4499.800781 1
  147.045242 5024.588867 1
  149.023178 79084.578125 13
  153.018036 186711.578125 30
  155.219711 3824.793701 1
  161.059799 50056.265625 8
  161.579605 3406.279297 1
  163.038818 60730.246094 10
  165.018112 567036.9375 92
  166.026489 30882.003906 5
  166.957855 4080.681885 1
  168.781387 3637.419434 1
  173.059433 24131.716797 4
  177.018448 15551.77832 3
  183.044296 9310.046875 2
  185.058762 10888.899414 2
  187.039139 34600.308594 6
  191.033508 20166.978516 3
  193.050293 12425.126953 2
  195.028717 57845.589844 9
  201.054565 135291.734375 22
  205.049713 31662.3125 5
  211.039886 4987.79541 1
  213.054535 67432.109375 11
  215.033997 32800.296875 5
  217.04895 4897.437988 1
  219.064774 41472.789062 7
  228.898575 5956.863281 1
  229.04953 959425.3125 156
  230.052841 16910.240234 3
  233.045898 10678.456055 2
  239.033356 20778.023438 3
  241.049942 11089.84375 2
  243.029129 7232.734375 1
  247.060272 282201.15625 46
  248.062073 5897.393555 1
  256.863495 6595.407227 1
  257.044586 1070370.375 174
  258.048859 18572.945312 3
  261.035339 5228.348145 1
  267.029022 8474.28125 1
  274.047363 161750.5 26
  275.055328 79253.34375 13
  277.284393 4212.73877 1
  285.039612 527083.625 86
  286.042206 13735.431641 2
  294.618744 3707.925537 1
  302.052155 5877.812988 1
  302.456787 29110.330078 5
  303.049866 6136927.5 999
  303.64743 25544.492188 4
  303.818787 9639.87793 2
  304.052795 2029252.0 330
  304.285614 11232.337891 2
  304.646606 7494.232422 1
  307.559784 3630.288086 1
//