ACCESSION: MSBNK-NaToxAq-NA001101
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.367 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 381.1304
MS$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$SPLASH: splash10-000i-0900000000-b00107cbfedd0f9b5c95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.09
  94.0414 C6H6O+ 1 94.0413 1.22
  103.0543 C8H7+ 1 103.0542 0.86
  107.0492 C7H7O+ 1 107.0491 0.7
  122.0364 C7H6O2+ 1 122.0362 0.98
  129.0699 C10H9+ 1 129.0699 0.49
  131.0493 C9H7O+ 1 131.0491 0.89
  137.0598 C8H9O2+ 1 137.0597 0.86
  145.0653 C10H9O+ 1 145.0648 3.56
  149.0595 C9H9O2+ 1 149.0597 -1.08
  151.0396 C8H7O3+ 1 151.039 4.43
  151.076 C9H11O2+ 1 151.0754 3.96
  157.065 C11H9O+ 1 157.0648 1.29
  163.0761 C10H11O2+ 1 163.0754 4.36
  177.0916 C11H13O2+ 1 177.091 3.45
  203.0861 C16H11+ 1 203.0855 2.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 2617.6 9
  94.0414 5064.8 19
  103.0543 19809.1 74
  107.0492 2470.8 9
  122.0364 14462.7 54
  129.0699 2909.9 10
  131.0493 24302.2 91
  137.0598 264736.1 999
  145.0653 3871.2 14
  149.0595 1726.3 6
  151.0396 1489.7 5
  151.076 1505.1 5
  157.065 2783 10
  163.0761 1830.2 6
  177.0916 1350.6 5
  203.0861 1666.3 6
//