ACCESSION: MSBNK-LCSB-LU080852
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QFT; MS2; CE: 30; 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 2828
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2826
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1315483.905273
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$SPLASH: splash10-014i-0900000000-cbf08f5278e53f86d0a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0086 C6H3O3- 1 123.0088 -1.34
  125.0244 C6H5O3- 1 125.0244 -0.22
  137.0243 C7H5O3- 1 137.0244 -0.81
  139.0401 C7H7O3- 1 139.0401 0.02
  149.0245 C8H5O3- 1 149.0244 0.29
  161.0243 C9H5O3- 1 161.0244 -0.49
  165.0191 C8H5O4- 1 165.0193 -1.48
  167.035 C8H7O4- 1 167.035 0.22
  169.0143 C7H5O5- 1 169.0142 0.03
  177.0554 C10H9O3- 1 177.0557 -1.57
  179.0351 C9H7O4- 1 179.035 0.49
  193.014 C9H5O5- 1 193.0142 -1.02
  201.0565 C12H9O3- 1 201.0557 3.67
  205.0143 C10H5O5- 1 205.0142 0.09
  219.0661 C12H11O4- 1 219.0663 -0.85
  221.0458 C11H9O5- 1 221.0455 1.29
  269.0454 C15H9O5- 1 269.0455 -0.45
  287.0565 C15H11O6- 1 287.0561 1.45
  305.0668 C15H13O7- 1 305.0667 0.43
  331.0465 C16H11O8- 1 331.0459 1.81
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  123.0086 6036.9 7
  125.0244 202370.6 241
  137.0243 12665.6 15
  139.0401 6654.3 7
  149.0245 2431.4 2
  161.0243 33901.2 40
  165.0191 9843.3 11
  167.035 7718.3 9
  169.0143 836525.2 999
  177.0554 2304.1 2
  179.0351 12819.6 15
  193.014 24319.3 29
  201.0565 2159 2
  205.0143 2673.6 3
  219.0661 11055.7 13
  221.0458 3521.1 4
  269.0454 4843.4 5
  287.0565 4558.6 5
  305.0668 49674.8 59
  331.0465 4873.4 5
//