ACCESSION: MSBNK-NaToxAq-NA001100
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.367 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 381.1304
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: splash10-0006-0349000000-9251c1f63f39456b4fd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0363 C7H6O2+ 1 122.0362 0.8
131.0491 C9H7O+ 1 131.0491 -0.04
137.0598 C8H9O2+ 1 137.0597 0.75
145.0648 C10H9O+ 1 145.0648 0.2
149.0594 C9H9O2+ 1 149.0597 -1.8
151.0391 C8H7O3+ 1 151.039 0.99
163.0756 C10H11O2+ 1 163.0754 1.37
175.0755 C11H11O2+ 1 175.0754 0.76
177.0912 C11H13O2+ 1 177.091 1.12
179.0706 C10H11O3+ 1 179.0703 1.69
189.0909 C12H13O2+ 1 189.091 -0.43
191.0705 C11H11O3+ 1 191.0703 1.06
203.0705 C12H11O3+ 1 203.0703 1.25
205.0861 C12H13O3+ 1 205.0859 1.01
217.0861 C13H13O3+ 1 217.0859 0.94
221.081 C12H13O4+ 1 221.0808 0.74
223.0966 C12H15O4+ 1 223.0965 0.72
235.0967 C13H15O4+ 1 235.0965 0.82
263.1068 C18H15O2+ 1 263.1067 0.59
281.1177 C18H17O3+ 1 281.1172 1.85
291.1019 C19H15O3+ 1 291.1016 1.04
295.133 C19H19O3+ 1 295.1329 0.56
305.1175 C20H17O3+ 1 305.1172 1.03
309.1125 C19H17O4+ 1 309.1121 1.29
323.128 C20H19O4+ 1 323.1278 0.7
341.1386 C20H21O5+ 1 341.1384 0.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
122.0363 12355.1 13
131.0491 8691.5 9
137.0598 300080.2 332
145.0648 3082.1 3
149.0594 2102.6 2
151.0391 18020.5 19
163.0756 36132.6 39
175.0755 1075.8 1
177.0912 6943.3 7
179.0706 4842.9 5
189.0909 2469.2 2
191.0705 32801.8 36
203.0705 27216.5 30
205.0861 42331 46
217.0861 10954.6 12
221.081 27433.5 30
223.0966 248484.3 275
235.0967 87328.3 96
263.1068 2375.3 2
281.1177 5608.5 6
291.1019 42730.9 47
295.133 8065.3 8
305.1175 36278.2 40
309.1125 19484.5 21
323.128 134263.9 148
341.1386 902551.9 999
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