ACCESSION: MSBNK-MetaboLights-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$NAME: (-)-epigallocatechin
CH$NAME: (-)-Epigallo catechin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.07395
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
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: CAS 970-74-1
CH$LINK: CHEBI 42255
CH$LINK: CHEMSPIDER 65231
CH$LINK: COMPTOX DTXSID40891550
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N
CH$LINK: KEGG C12136
CH$LINK: LIPIDMAPS LMPK12020004
CH$LINK: PUBCHEM CID:72277

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
//