MassBank Record: CE000170



 Quercetin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000170
RECORD_TITLE: Quercetin; LC-ESI-ITFT; MS2; CE 55 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 55eV 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$CHROMATOGRAPHY: RETENTION_TIME 734.148 s AC$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$SPLASH: splash10-0zi0-0393000000-acd8c0ff694dd2729721 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 83.377533 2467.23877 2 84.856705 2597.986572 2 85.451431 2891.833496 2 93.033463 5611.109863 4 93.480858 2833.769531 2 100.445328 3039.23999 2 105.179283 3181.311035 3 107.011978 3895.106201 3 109.028023 16386.480469 13 111.007339 52172.253906 42 117.479103 2599.424561 2 121.028183 84834.351562 68 123.043892 6157.637207 5 127.038109 8931.414062 7 135.044205 7241.353516 6 137.023117 247225.140625 198 138.02652 4893.026855 4 145.064545 6916.159668 6 145.881287 3031.618164 2 147.043289 3269.060547 3 149.023071 88980.992188 71 153.018021 229691.90625 184 154.022125 7188.224121 6 156.526993 2726.162109 2 157.063766 6494.503418 5 159.042908 6718.572754 5 161.059464 67068.539062 54 163.038818 75068.023438 60 164.775772 3603.690918 3 165.018051 712296.9375 571 166.027969 26291.898438 21 173.059387 27873.925781 22 175.03952 4373.771484 4 177.0186 19533.525391 16 183.044235 16917.46875 14 185.059052 13148.470703 11 187.039001 39011.605469 31 188.437698 2923.941406 2 189.05481 3198.632568 3 191.033768 20198.441406 16 193.049316 10552.9375 8 194.023621 4029.336182 3 195.028763 77596.523438 62 201.054459 173918.765625 139 202.056183 6591.321289 5 205.049347 35795.253906 29 207.029343 5012.026367 4 211.038971 8979.331055 7 213.054626 74237.992188 60 213.61264 2591.081543 2 214.057083 4313.825195 3 215.033829 44269.386719 35 219.028778 49463.386719 40 220.066223 3094.349854 2 223.040909 3491.785645 3 228.041641 3780.37085 3 228.65593 5019.938965 4 228.898315 7523.017578 6 229.049408 1150833.875 922 229.200089 3898.339355 3 229.444595 3562.762451 3 230.052673 58909.242188 47 233.044189 11595.249023 9 239.034073 29062.140625 23 241.050461 13866.695312 11 243.028748 3993.534424 3 246.05191 6329.791504 5 247.060135 324868.71875 260 248.063736 15158.282227 12 256.573273 5911.269531 5 256.864441 9096.973633 7 257.044373 1245371.5 998 257.220856 5217.629883 4 257.515808 3976.83374 3 258.047363 79304.554688 64 259.416779 3194.420654 3 261.040924 6501.762695 5 267.028534 6072.290527 5 274.047089 206631.328125 166 275.054688 85666.726562 69 276.057404 5323.821777 4 284.830292 5010.85498 4 285.039246 601712.375 482 286.04245 37306.367188 30 302.45697 4240.601562 3 303.049774 632698.1875 507 303.453339 4724.719727 4 303.658844 3801.708252 3 303.822784 7202.182617 6 304.052979 1246279.875 999 304.282349 4114.010742 3 304.654175 4511.935059 4 316.210083 3676.86792 3 //