MassBank Record: ML000151



 (-)-epigallocatechin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML000151
RECORD_TITLE: (-)-epigallocatechin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 1

CH$NAME: (-)-epigallocatechin CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.0740 CH$SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 CH$LINK: CHEBI 42255 CH$LINK: KEGG C12136 CH$LINK: LIPIDMAPS LMPK12020004 CH$LINK: PUBCHEM CID:72277 CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N CH$LINK: CHEMSPIDER 65231
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 174.956 MS$FOCUSED_ION: PRECURSOR_M/Z 305.0667 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-0a4i-0529000000-0036b0386a7ade78fcac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0245 C6H5O3- 1 125.0244 0.26 137.0248 C7H5O3- 1 137.0244 2.86 139.0403 C7H7O3- 1 139.0401 1.6 165.0192 C8H5O4- 1 165.0193 -0.86 167.0353 C8H7O4- 1 167.035 1.78 179.0353 C9H7O4- 1 179.035 1.77 219.0659 C12H11O4- 1 219.0663 -1.7 221.0457 C11H9O5- 1 221.0455 0.51 261.0767 C14H13O5- 1 261.0768 -0.41 288.0147 C13H6NO7- 1 288.015 -0.85 305.0667 C15H13O7- 1 305.0667 0.04 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 125.0245 566.7 240 137.0248 180 76 139.0403 121.4 51 165.0192 211.9 89 167.0353 134 56 179.0353 347.3 147 219.0659 160.8 68 221.0457 112.4 47 261.0767 259.5 110 288.0147 53.1 22 305.0667 2354.5 999 //