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MassBank Record: MSBNK-NaToxAq-NA002090

Matairesinol; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA002090
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 9.348 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 359.1486
MS$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$SPLASH: splash10-0fdx-6900000000-cab36327184bff060803
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.86
  66.0464 C5H6+ 1 66.0464 -0.55
  77.0386 C6H5+ 1 77.0386 0.14
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0699 C6H9+ 1 81.0699 0.37
  91.0542 C7H7+ 1 91.0542 -0.49
  94.0413 C6H6O+ 1 94.0413 -0.44
  95.0491 C6H7O+ 1 95.0491 -0.93
  103.0542 C8H7+ 1 103.0542 -0.39
  107.049 C7H7O+ 1 107.0491 -1.67
  115.0542 C9H7+ 1 115.0542 -0.34
  117.07 C9H9+ 1 117.0699 0.69
  122.0362 C7H6O2+ 1 122.0362 -0.48
  128.062 C10H8+ 1 128.0621 -0.69
  129.07 C10H9+ 1 129.0699 0.6
  131.0491 C9H7O+ 1 131.0491 -0.3
  137.0596 C8H9O2+ 1 137.0597 -0.49
  145.0647 C10H9O+ 1 145.0648 -0.3
  202.0769 C16H10+ 1 202.0777 -4.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0386 1686.4 12
  66.0464 15292.6 117
  77.0386 14701.1 113
  79.0542 5358.1 41
  81.0699 1242.2 9
  91.0542 12452.3 95
  94.0413 129894.6 999
  95.0491 2918.2 22
  103.0542 70318.3 540
  107.049 3454 26
  115.0542 3177.9 24
  117.07 4930 37
  122.0362 82846.5 637
  128.062 6950.7 53
  129.07 2490 19
  131.0491 9800.6 75
  137.0596 75576.9 581
  145.0647 1961.8 15
  202.0769 2206.6 16
//

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