ACCESSION: MSBNK-LCSB-LU080854
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QFT; MS2; CE: 60; 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 2756
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1139341.89502
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$SPLASH: splash10-004i-1900000000-cabeead08e3fb4514aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.86
  67.0189 C4H3O- 1 67.0189 -1.11
  69.0346 C4H5O- 1 69.0346 -0.24
  79.0189 C5H3O- 1 79.0189 -0.9
  81.0347 C5H5O- 1 81.0346 1.15
  83.014 C4H3O2- 1 83.0139 1.7
  95.0139 C5H3O2- 1 95.0139 0.44
  95.0503 C6H7O- 1 95.0502 0.19
  97.0296 C5H5O2- 1 97.0295 0.97
  105.0347 C7H5O- 1 105.0346 0.95
  107.0138 C6H3O2- 1 107.0139 -0.11
  109.0294 C6H5O2- 1 109.0295 -1.02
  121.0296 C7H5O2- 1 121.0295 0.53
  123.0087 C6H3O3- 1 123.0088 -0.65
  124.0166 C6H4O3- 1 124.0166 -0.31
  125.0244 C6H5O3- 1 125.0244 -0.16
  133.0294 C8H5O2- 1 133.0295 -0.42
  137.0242 C7H5O3- 1 137.0244 -1.37
  139.0401 C7H7O3- 1 139.0401 0.02
  149.0248 C8H5O3- 1 149.0244 2.44
  149.0609 C9H9O2- 1 149.0608 0.44
  151.0397 C8H7O3- 1 151.0401 -2.51
  161.0244 C9H5O3- 1 161.0244 -0.4
  164.0115 C8H4O4- 1 164.0115 -0.11
  165.0194 C8H5O4- 1 165.0193 0.56
  167.035 C8H7O4- 1 167.035 0.22
  169.0142 C7H5O5- 1 169.0142 -0.15
  177.0558 C10H9O3- 1 177.0557 0.33
  179.0346 C9H7O4- 1 179.035 -2.15
  193.0145 C9H5O5- 1 193.0142 1.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0345 33766.6 54
  67.0189 4699.4 7
  69.0346 24062.4 38
  79.0189 2327.5 3
  81.0347 13382.1 21
  83.014 9919.2 16
  95.0139 8415.7 13
  95.0503 3032.1 4
  97.0296 26690.1 43
  105.0347 12187.4 19
  107.0138 12541.8 20
  109.0294 11471.2 18
  121.0296 4318 6
  123.0087 6312.6 10
  124.0166 6433.8 10
  125.0244 618155.1 999
  133.0294 3146.8 5
  137.0242 17003.2 27
  139.0401 10079 16
  149.0248 3271.2 5
  149.0609 2401.4 3
  151.0397 3674.1 5
  161.0244 17692.9 28
  164.0115 5429.7 8
  165.0194 9503.9 15
  167.035 7476 12
  169.0142 78809.1 127
  177.0558 5678.5 9
  179.0346 2268.2 3
  193.0145 9264.8 14
//