ACCESSION: MSBNK-NaToxAq-NA001350
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 55%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-0006-0449000000-3c2f784e603db266a1a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0363 C7H6O2+ 1 122.0362 0.3
  131.0492 C9H7O+ 1 131.0491 0.21
  137.0597 C8H9O2+ 1 137.0597 0.3
  145.0648 C10H9O+ 1 145.0648 -0.16
  149.0601 C9H9O2+ 1 149.0597 2.67
  151.0391 C8H7O3+ 1 151.039 0.89
  163.0755 C10H11O2+ 1 163.0754 0.92
  175.0753 C11H11O2+ 1 175.0754 -0.07
  177.0549 C10H9O3+ 1 177.0546 1.45
  177.091 C11H13O2+ 1 177.091 0.1
  179.0705 C10H11O3+ 1 179.0703 1.43
  189.0908 C12H13O2+ 1 189.091 -0.89
  191.0703 C11H11O3+ 1 191.0703 0.18
  203.0703 C12H11O3+ 1 203.0703 0.14
  205.0859 C12H13O3+ 1 205.0859 0.12
  217.086 C13H13O3+ 1 217.0859 0.32
  221.0809 C12H13O4+ 1 221.0808 0.19
  223.0964 C12H15O4+ 1 223.0965 -0.16
  235.0965 C13H15O4+ 1 235.0965 -0.06
  263.1065 C18H15O2+ 1 263.1067 -0.65
  281.1171 C18H17O3+ 1 281.1172 -0.27
  291.1017 C19H15O3+ 1 291.1016 0.32
  295.1333 C19H19O3+ 1 295.1329 1.49
  305.1173 C20H17O3+ 1 305.1172 0.1
  309.1123 C19H17O4+ 1 309.1121 0.55
  323.1278 C20H19O4+ 1 323.1278 -0.05
  341.1383 C20H21O5+ 1 341.1384 -0.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  122.0363 14044.8 13
  131.0492 14383 14
  137.0597 389597.8 380
  145.0648 4163.7 4
  149.0601 1894.5 1
  151.0391 27816.5 27
  163.0755 49270.2 48
  175.0753 1473.9 1
  177.0549 3086.7 3
  177.091 10131.4 9
  179.0705 7365.9 7
  189.0908 4155.9 4
  191.0703 43336.7 42
  203.0703 34387.8 33
  205.0859 61447.2 60
  217.086 15601.3 15
  221.0809 38043 37
  223.0964 303569 296
  235.0965 116046.7 113
  263.1065 5933.6 5
  281.1171 6467.6 6
  291.1017 65510.3 64
  295.1333 12968.1 12
  305.1173 53636.2 52
  309.1123 26058.8 25
  323.1278 182189.6 178
  341.1383 1022228.8 999
//