ACCESSION: MSBNK-NaToxAq-NA001390
RECORD_TITLE: Epigallocatechin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 28

CH$NAME: Epigallocatechin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.0740
CH$SMILES: O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
CH$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$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N
CH$LINK: PUBCHEM CID:72277
CH$LINK: COMPTOX DTXSID40891550

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.262 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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 2.12.0

PK$SPLASH: splash10-000i-0920000000-bd73cd36693f12e44b58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0439 C7H7O2+ 1 123.0441 -1
  139.039 C7H7O3+ 1 139.039 0.24
  151.039 C8H7O3+ 1 151.039 0.48
  153.0543 C8H9O3+ 1 153.0546 -1.94
  163.0392 C9H7O3+ 1 163.039 1.44
  169.0498 C8H9O4+ 1 169.0495 1.57
  181.0495 C9H9O4+ 1 181.0495 -0.07
  289.0708 C15H13O6+ 1 289.0707 0.3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.0439 1161.7 10
  139.039 107584 999
  151.039 61199.5 568
  153.0543 2385.7 22
  163.0392 2796.4 25
  169.0498 5233.4 48
  181.0495 4575.4 42
  289.0708 49315.9 457
//