MassBank Record: CE000168



 Quercetin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000168
RECORD_TITLE: Quercetin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //