ACCESSION: MSBNK-NaToxAq-NA001978
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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$SPLASH: splash10-0006-9400000000-d430fafc98e844be94f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.86
  66.0465 C5H6+ 1 66.0464 0.83
  77.0387 C6H5+ 1 77.0386 1.33
  79.0544 C6H7+ 1 79.0542 1.94
  91.0544 C7H7+ 1 91.0542 1.77
  93.0335 C6H5O+ 1 93.0335 0.21
  94.0414 C6H6O+ 1 94.0413 1.02
  95.0493 C6H7O+ 1 95.0491 1.72
  103.0543 C8H7+ 1 103.0542 1.02
  107.0492 C7H7O+ 1 107.0491 0.18
  115.0542 C9H7+ 1 115.0542 -0.61
  117.0696 C9H9+ 1 117.0699 -2.5
  118.0414 C8H6O+ 1 118.0413 0.88
  122.0364 C7H6O2+ 1 122.0362 1.08
  128.0621 C10H8+ 1 128.0621 0.26
  129.0701 C10H9+ 1 129.0699 1.66
  131.0494 C9H7O+ 1 131.0491 1.8
  137.0599 C8H9O2+ 1 137.0597 1.29
  202.0777 C16H10+ 1 202.0777 -0.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0386 6233.4 33
  66.0465 37567.9 202
  77.0387 25700.1 138
  79.0544 4059.8 21
  91.0544 9588.9 51
  93.0335 1526.8 8
  94.0414 184983.8 999
  95.0493 4480.8 24
  103.0543 41593.2 224
  107.0492 2589.7 13
  115.0542 4781.6 25
  117.0696 2181.9 11
  118.0414 1592.9 8
  122.0364 50693.6 273
  128.0621 6117.5 33
  129.0701 1196.6 6
  131.0494 2894.5 15
  137.0599 18306.1 98
  202.0777 2076.3 11
//