ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000091
RECORD_TITLE: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70eV
AC$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 471.59 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$SPLASH: splash10-022i-0940000000-d53939d1770d5d3d0eda
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.408119 1239.128906 13
113.015289 1180.515747 13
113.380035 1218.682251 13
114.678474 1282.884277 14
116.178246 1216.605591 13
116.590652 1270.864502 14
123.044128 79147.367188 860
130.747604 1103.866699 12
139.039139 91982.367188 999
140.780228 1167.970825 13
141.226562 1240.08728 13
147.044235 14092.703125 153
151.039001 20838.103516 226
165.054901 41874.371094 455
166.884872 1255.903442 14
169.049637 2116.013672 23
202.344345 954.838501 10
205.065842 2795.653076 30
207.064194 1259.046265 14
233.060272 26161.941406 284
235.076141 4670.375488 51
245.561874 1159.288452 13
249.076492 5692.62793 62
261.055298 29416.970703 319
263.071838 27638.662109 300
273.076508 30008.777344 326
297.301361 1066.807007 12
//
