ACCESSION: MSBNK-MetaboLights-ML000101
RECORD_TITLE: (-)-epigallocatechin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 1

CH$NAME: Epigallocatechin
CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CH$NAME: (-)-epigallocatechin
CH$NAME: (-)-Epigallo catechin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.07395
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
CH$LINK: CAS 970-74-1
CH$LINK: CHEBI 42255
CH$LINK: CHEMSPIDER 65231
CH$LINK: COMPTOX DTXSID40891550
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N
CH$LINK: KEGG C12136
CH$LINK: LIPIDMAPS LMPK12020004
CH$LINK: PUBCHEM CID:72277

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 307.0811
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-000i-0900000000-c79003b472daf421e492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0491 C5H7O+ 1 83.0491 -0.62
  93.0335 C6H5O+ 1 93.0335 0.31
  95.049 C6H7O+ 1 95.0491 -0.96
  107.0489 C7H7O+ 1 107.0491 -2.25
  111.0439 C6H7O2+ 1 111.0441 -1.49
  121.0281 C7H5O2+ 1 121.0284 -2.61
  123.0439 C7H7O2+ 1 123.0441 -1.59
  127.0389 C6H7O3+ 1 127.039 -0.4
  133.0283 C8H5O2+ 1 133.0284 -0.57
  135.0442 C8H7O2+ 1 135.0441 0.99
  139.0389 C7H7O3+ 1 139.039 -0.44
  151.0385 C8H7O3+ 1 151.039 -3.05
  153.0544 C8H9O3+ 1 153.0546 -1.18
  159.044 C10H7O2+ 1 159.0441 -0.41
  163.0389 C9H7O3+ 1 163.039 -0.62
  167.0704 C9H11O3+ 1 167.0703 0.77
  169.0496 C8H9O4+ 1 169.0495 0.56
  177.0546 C10H9O3+ 1 177.0546 -0.4
  181.0495 C9H9O4+ 1 181.0495 0.03
  195.0652 C10H11O4+ 1 195.0652 0.13
  205.0495 C11H9O4+ 1 205.0495 -0.22
  219.0646 C12H11O4+ 1 219.0652 -2.53
  223.0597 C11H11O5+ 1 223.0601 -1.61
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  83.0491 2380.8 4
  93.0335 1972.6 3
  95.049 7898.8 15
  107.0489 3976.1 7
  111.0439 5318.4 10
  121.0281 2170.4 4
  123.0439 8719.3 17
  127.0389 8472.7 16
  133.0283 13006.8 25
  135.0442 15000.8 29
  139.0389 505883.9 999
  151.0385 12055 23
  153.0544 7415.4 14
  159.044 18056 35
  163.0389 64576.7 127
  167.0704 4377.7 8
  169.0496 6819.2 13
  177.0546 36679.2 72
  181.0495 10744.5 21
  195.0652 41901.7 82
  205.0495 10148 20
  219.0646 1962.2 3
  223.0597 13718.7 27
//