ACCESSION: MSBNK-MPI_for_Chemical_Ecology-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_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 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
//
