MassBank MassBank Search Contents Download

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)

ACCESSION: CE000090
RECORD_TITLE: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 55 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$NAME: (-)-Epicatechin
CH$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
CH$LINK: COMPTOX DTXSID4045133

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 A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(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
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze