ACCESSION: MSBNK-LCSB-LU080856
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 808
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2759
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2758
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: (-)-Epigallocatechin gallate
CH$NAME: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₈O₁₁
CH$EXACT_MASS: 458.0849
CH$SMILES: OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
CH$LINK: CAS 863-65-0
CH$LINK: CHEBI 4806
CH$LINK: KEGG C09731
CH$LINK: LIPIDMAPS LMPK12030005
CH$LINK: PUBCHEM CID:65064
CH$LINK: INCHIKEY WMBWREPUVVBILR-WIYYLYMNSA-N
CH$LINK: CHEMSPIDER 58575

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.181 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 266.1186
MS$FOCUSED_ION: PRECURSOR_M/Z 457.0776
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 854193.0844727
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 2.99.2

PK$SPLASH: splash10-056r-8900000000-28f7c04b5ed76864c0b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  67.019 C4H3O- 1 67.0189 1.39
  69.0346 C4H5O- 1 69.0346 0.2
  79.0189 C5H3O- 1 79.0189 -0.23
  81.0346 C5H5O- 1 81.0346 0.68
  83.014 C4H3O2- 1 83.0139 1.97
  93.0346 C6H5O- 1 93.0346 0.5
  95.0139 C5H3O2- 1 95.0139 0.84
  95.0503 C6H7O- 1 95.0502 0.43
  97.0296 C5H5O2- 1 97.0295 0.97
  107.0138 C6H3O2- 1 107.0139 -0.89
  109.0295 C6H5O2- 1 109.0295 -0.32
  123.0088 C6H3O3- 1 123.0088 0.52
  124.0166 C6H4O3- 1 124.0166 -0.06
  125.0244 C6H5O3- 1 125.0244 0.09
  133.0295 C8H5O2- 1 133.0295 -0.19
  137.0246 C7H5O3- 1 137.0244 1.53
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0346 30956.8 338
  67.019 6366.8 69
  69.0346 36576.5 400
  79.0189 5554.9 60
  81.0346 5463.8 59
  83.014 6438.3 70
  93.0346 3437.4 37
  95.0139 7280.3 79
  95.0503 9819.8 107
  97.0296 21466.8 235
  107.0138 10752.7 117
  109.0295 10507.1 115
  123.0088 3150.7 34
  124.0166 14468.9 158
  125.0244 91229.4 999
  133.0295 2307 25
  137.0246 5179.4 56
//