ACCESSION: MSBNK-NaToxAq-NA000845
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 30%; 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 17

CH$NAME: Matairesinol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₂O₆
CH$EXACT_MASS: 358.1416
CH$SMILES: COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O
CH$IUPAC: InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
CH$LINK: INCHIKEY MATGKVZWFZHCLI-LSDHHAIUSA-N
CH$LINK: PUBCHEM CID:119205
CH$LINK: COMPTOX DTXSID40920490

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 9.292 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0803
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1489
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$SPLASH: splash10-000i-0900000000-9b998353393b653eb7b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.049 C9H7O+ 1 131.0491 -1.22
  137.0596 C8H9O2+ 1 137.0597 -0.99
  149.0597 C9H9O2+ 1 149.0597 0.26
  151.0388 C8H7O3+ 1 151.039 -0.94
  163.0752 C10H11O2+ 1 163.0754 -1.22
  179.0697 C10H11O3+ 1 179.0703 -3.32
  191.0704 C11H11O3+ 1 191.0703 0.52
  205.085 C12H13O3+ 1 205.0859 -4.32
  217.0854 C13H13O3+ 1 217.0859 -2.57
  223.0966 C12H15O4+ 1 223.0965 0.51
  235.0958 C13H15O4+ 1 235.0965 -2.75
  263.1065 C18H15O2+ 1 263.1067 -0.48
  291.1002 C19H15O3+ 1 291.1016 -4.68
  323.1285 C20H19O4+ 1 323.1278 2.07
  341.1398 C20H21O5+ 1 341.1384 4.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.049 30194.2 74
  137.0596 404704.7 999
  149.0597 2018 4
  151.0388 11101.3 27
  163.0752 32163.7 79
  179.0697 2776.7 6
  191.0704 2554.2 6
  205.085 5647.6 13
  217.0854 11813.7 29
  223.0966 12693.8 31
  235.0958 1688.9 4
  263.1065 2592.4 6
  291.1002 4438 10
  323.1285 2278.3 5
  341.1398 2335.5 5
//