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MassBank Record: PR306257

Epigallocatechin-3-gallate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306257
RECORD_TITLE: Epigallocatechin-3-gallate; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

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$NAME: 3-O-Galloyl-(-)-epigallocatechin
CH$NAME: Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
CH$NAME: (-)-Epigallocatechin 3-gallate
CH$NAME: Epigallocatechin-3-monogallate
CH$NAME: (-)-Epigallocatechin 3-O-gallate
CH$NAME: (-)-Epigallocatechol gallate
CH$NAME: Gallic acid, 3-ester with epigallocatechol, (-)-
CH$NAME: L-Epigallocatechin gallate
CH$COMPOUND_CLASS: Catechin gallates
CH$FORMULA: C22H18O11
CH$EXACT_MASS: 458.08491
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
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 989-51-5
CH$LINK: CHEBI 4806
CH$LINK: CHEMSPIDER 58575
CH$LINK: COMPTOX DTXSID1029889
CH$LINK: INCHIKEY WMBWREPUVVBILR-WIYYLYMNSA-N
CH$LINK: KEGG C09731
CH$LINK: LIPIDMAPS LMPK12030005
CH$LINK: NIKKAJI J134.058A
CH$LINK: PUBCHEM CID:65064

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.467917
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 457.07763494783

PK$SPLASH: splash10-014i-0900000000-510c5b5223cc9bbe3c7d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  97.03332 10.0 10
  123.00488 14.0 14
  124.01285 10.0 10
  125.02239 188.0 188
  126.33183 9.0 9
  129.1702 7.0 7
  133.0598 6.0 6
  137.02008 14.0 14
  161.01949 10.0 10
  161.02594 9.0 9
  165.01038 10.0 10
  166.9872 6.0 6
  167.04016 5.0 5
  167.99442 15.0 15
  169.01265 1000.0 999
  170.01588 69.0 69
  171.01581 16.0 16
  178.99707 6.0 6
  179.03738 7.0 7
  188.0493 7.0 7
  193.00412 14.0 14
  193.01382 30.0 30
  219.07184 5.0 5
  242.45108 5.0 5
  243.05182 5.0 5
  243.07828 6.0 6
  261.07361 8.0 8
  268.02957 6.0 6
  269.04645 12.0 12
  270.05832 9.0 9
  275.0509 6.0 6
  287.05106 11.0 11
  305.03055 5.0 5
  305.06656 38.0 38
  306.06924 30.0 30
  317.02335 5.0 5
  330.04568 5.0 5
  331.04092 32.0 32
  457.08066 65.0 65
//

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