MassBank Record: CE000090



 (-)-Epicatechin; 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: CE000090
RECORD_TITLE: (-)-Epicatechin; 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$NAME: (-)-Epicatechin CH$COMPOUND_CLASS: Natural Product; Benzopyran CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: PUBCHEM CID:72276 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-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$CHROMATOGRAPHY: RETENTION_TIME 470.854 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 291.08632 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03l9-0980000000-ec060ddcb7ff34ba4a55 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 84.717804 1095.234497 38 89.713921 1253.015991 44 90.496994 1296.930054 46 91.757294 1138.842285 40 94.104973 1210.095947 42 116.288925 1088.17688 38 123.044113 26906.195312 944 139.038986 28472.966797 999 141.30159 1058.466064 37 147.044403 5427.864258 190 151.039047 7121.380859 250 165.054596 13266.708984 465 171.944092 1449.478149 51 173.911179 1214.755981 43 177.702072 1203.498291 42 205.064651 1778.129639 62 220.540085 1451.68457 51 233.060211 20033.345703 703 235.075897 5375.09375 189 238.535934 1223.853638 43 249.077606 1904.788086 67 254.230469 1219.280762 43 259.203888 1090.263062 38 261.055176 18761.853516 658 263.071411 20819.330078 730 273.07547 12523.448242 439 //