ACCESSION: MSBNK-LCSB-LU080855
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QFT; MS2; CE: 75; 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 2754
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2752
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 777956.9213867
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$SPLASH: splash10-004i-3900000000-d47c9b46f0c9ec5a4e4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.26
  67.019 C4H3O- 1 67.0189 0.59
  69.0346 C4H5O- 1 69.0346 0.09
  79.0189 C5H3O- 1 79.0189 -0.42
  81.0346 C5H5O- 1 81.0346 -0.26
  83.0139 C4H3O2- 1 83.0139 0.13
  93.0346 C6H5O- 1 93.0346 -0.32
  95.0139 C5H3O2- 1 95.0139 0.44
  95.0503 C6H7O- 1 95.0502 0.43
  97.0295 C5H5O2- 1 97.0295 0.26
  105.0346 C7H5O- 1 105.0346 0.37
  107.014 C6H3O2- 1 107.0139 1.18
  109.0295 C6H5O2- 1 109.0295 -0.46
  121.0294 C7H5O2- 1 121.0295 -0.48
  123.0087 C6H3O3- 1 123.0088 -0.28
  124.0165 C6H4O3- 1 124.0166 -0.56
  125.0244 C6H5O3- 1 125.0244 0.03
  133.0296 C8H5O2- 1 133.0295 0.72
  137.0246 C7H5O3- 1 137.0244 0.97
  139.0399 C7H7O3- 1 139.0401 -0.86
  149.0243 C8H5O3- 1 149.0244 -0.73
  149.0615 C9H9O2- 1 149.0608 4.63
  161.0245 C9H5O3- 1 161.0244 0.45
  165.0195 C8H5O4- 1 165.0193 1.11
  169.0141 C7H5O5- 1 169.0142 -0.69
  177.0553 C10H9O3- 1 177.0557 -2.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0346 32677.1 130
  67.019 5861.1 23
  69.0346 28619.3 114
  79.0189 4596.7 18
  81.0346 9817.7 39
  83.0139 11117.2 44
  93.0346 6528.8 26
  95.0139 9704.9 38
  95.0503 7285.1 29
  97.0295 23448.1 93
  105.0346 8764.4 35
  107.014 15392.6 61
  109.0295 10967.4 43
  121.0294 4459.5 17
  123.0087 7068.2 28
  124.0165 13014 52
  125.0244 249370.3 999
  133.0296 2658.4 10
  137.0246 8915 35
  139.0399 4629.9 18
  149.0243 2264.6 9
  149.0615 2040.5 8
  161.0245 5627.5 22
  165.0195 3628.6 14
  169.0141 4671.4 18
  177.0553 2472.5 9
//