ACCESSION: MSBNK-NaToxAq-NA000843
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-9e690b172ba597ff610b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.049 C9H7O+ 1 131.0491 -0.87
  137.0596 C8H9O2+ 1 137.0597 -1.1
  151.0389 C8H7O3+ 1 151.039 -0.44
  163.0751 C10H11O2+ 1 163.0754 -1.5
  205.0855 C12H13O3+ 1 205.0859 -2.24
  217.0863 C13H13O3+ 1 217.0859 1.71
  223.0962 C12H15O4+ 1 223.0965 -1.2
  235.0962 C13H15O4+ 1 235.0965 -1.06
  341.1383 C20H21O5+ 1 341.1384 -0.16
  359.1481 C20H23O6+ 1 359.1489 -2.33
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  131.049 5875.4 32
  137.0596 182569.5 999
  151.0389 3759.6 20
  163.0751 9815 53
  205.0855 2690.5 14
  217.0863 1263.9 6
  223.0962 14633 80
  235.0962 3412.8 18
  341.1383 4487.3 24
  359.1481 5521.7 30
//