ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000088
RECORD_TITLE: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$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 469.404 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$SPLASH: splash10-022i-0950000000-9f3c6eb1a8ed8db013e0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
94.530678 1225.214844 11
108.531212 1212.315796 11
109.815521 1323.998169 12
113.453415 1118.60083 10
118.686882 1125.965088 10
123.044113 106004.375 979
139.039093 108181.445312 999
147.04422 12964.376953 120
148.509491 1032.008911 10
151.039139 26808.951172 248
152.226196 1137.035156 10
165.05484 48261.421875 446
167.568771 1229.608276 11
168.712692 1231.33667 11
169.0495 1798.845337 17
205.065735 4051.69458 37
220.537109 1422.953491 13
233.060287 36837.96875 340
235.076401 7681.323242 71
245.059525 2759.679932 25
248.079147 1093.727905 10
249.075974 5584.125488 52
261.055145 38516.601562 356
263.071442 36057.75 333
273.076141 40147.691406 371
280.238495 1197.479736 11
290.568237 1506.453003 14
//
