MassBank MassBank Search Contents Download

MassBank Record: MSBNK-NaToxAq-NA001353

Matairesinol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA001353
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 9.347 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 359.1488
MS$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$SPLASH: splash10-000i-2900000000-4550e0e741465b28fb50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.25
  79.0543 C6H7+ 1 79.0542 1.16
  81.07 C6H9+ 1 81.0699 1.24
  91.0543 C7H7+ 1 91.0542 0.36
  94.0414 C6H6O+ 1 94.0413 0.48
  103.0543 C8H7+ 1 103.0542 0.38
  107.0493 C7H7O+ 1 107.0491 1.77
  115.0544 C9H7+ 1 115.0542 1.17
  117.0699 C9H9+ 1 117.0699 0.32
  119.0491 C8H7O+ 1 119.0491 -0.63
  122.0363 C7H6O2+ 1 122.0362 0.55
  128.062 C10H8+ 1 128.0621 -0.3
  129.07 C10H9+ 1 129.0699 0.64
  131.0492 C9H7O+ 1 131.0491 0.56
  137.0598 C8H9O2+ 1 137.0597 0.52
  145.0648 C10H9O+ 1 145.0648 0.26
  147.0441 C9H7O2+ 1 147.0441 -0.03
  149.06 C9H9O2+ 1 149.0597 1.75
  157.0643 C11H9O+ 1 157.0648 -3.17
  174.067 C11H10O2+ 1 174.0675 -2.79
  203.0857 C16H11+ 1 203.0855 0.9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0387 6430.5 33
  79.0543 4973.8 25
  81.07 3522.4 18
  91.0543 10297.6 52
  94.0414 84495.8 434
  103.0543 50641.1 260
  107.0493 3946.5 20
  115.0544 1874 9
  117.0699 4067.9 20
  119.0491 1805.9 9
  122.0363 93463.5 480
  128.062 3650.9 18
  129.07 3468.7 17
  131.0492 13706 70
  137.0598 194222.1 999
  145.0648 3143.4 16
  147.0441 1893.9 9
  149.06 1900.1 9
  157.0643 1540.7 7
  174.067 1296 6
  203.0857 2045.5 10
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo