ACCESSION: MSBNK-LCSB-LU080853
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QFT; MS2; CE: 45; 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 2748
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2746
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1196050.418945
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$SPLASH: splash10-00or-0900000000-bf476f46a97956833ec7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.46
  69.0346 C4H5O- 1 69.0346 -0.13
  81.0345 C5H5O- 1 81.0346 -1.3
  83.0139 C4H3O2- 1 83.0139 0.32
  95.014 C5H3O2- 1 95.0139 1.16
  97.0294 C5H5O2- 1 97.0295 -0.69
  105.0344 C7H5O- 1 105.0346 -1.38
  109.0295 C6H5O2- 1 109.0295 -0.32
  123.0088 C6H3O3- 1 123.0088 0.4
  124.0166 C6H4O3- 1 124.0166 0.43
  125.0244 C6H5O3- 1 125.0244 -0.22
  137.0244 C7H5O3- 1 137.0244 -0.36
  139.0401 C7H7O3- 1 139.0401 0.45
  149.0246 C8H5O3- 1 149.0244 0.9
  151.0404 C8H7O3- 1 151.0401 2.34
  161.0244 C9H5O3- 1 161.0244 -0.21
  164.0116 C8H4O4- 1 164.0115 0.82
  165.0195 C8H5O4- 1 165.0193 1.11
  167.0352 C8H7O4- 1 167.035 1.13
  169.0142 C7H5O5- 1 169.0142 -0.06
  177.0556 C10H9O3- 1 177.0557 -0.71
  179.0348 C9H7O4- 1 179.035 -0.96
  193.0141 C9H5O5- 1 193.0142 -0.63
  201.0553 C12H9O3- 1 201.0557 -2.03
  219.0661 C12H11O4- 1 219.0663 -0.85
  221.0454 C11H9O5- 1 221.0455 -0.58
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0346 12137.6 21
  69.0346 6116.4 11
  81.0345 5632.9 10
  83.0139 4183 7
  95.014 2608.9 4
  97.0294 6865.7 12
  105.0344 4066.6 7
  109.0295 6107.9 11
  123.0088 7256.3 13
  124.0166 4614.7 8
  125.0244 551412.4 999
  137.0244 17663.1 32
  139.0401 7235.7 13
  149.0246 3350.3 6
  151.0404 3297.9 5
  161.0244 39044.7 70
  164.0116 3047.7 5
  165.0195 11717.2 21
  167.0352 15549.3 28
  169.0142 367228.1 665
  177.0556 6942.7 12
  179.0348 8383.4 15
  193.0141 19734.4 35
  201.0553 3824.2 6
  219.0661 7423.2 13
  221.0454 3976.8 7
//