ACCESSION: MSBNK-NaToxAq-NA001225
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-0006-0349000000-2d941b038f54816eb841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0362 C7H6O2+ 1 122.0362 -0.28
131.049 C9H7O+ 1 131.0491 -0.85
137.0597 C8H9O2+ 1 137.0597 -0.32
145.0647 C10H9O+ 1 145.0648 -0.47
149.0593 C9H9O2+ 1 149.0597 -2.69
151.0389 C8H7O3+ 1 151.039 -0.38
163.0754 C10H11O2+ 1 163.0754 0.25
177.0545 C10H9O3+ 1 177.0546 -0.44
177.091 C11H13O2+ 1 177.091 -0.23
179.0704 C10H11O3+ 1 179.0703 0.69
189.0911 C12H13O2+ 1 189.091 0.66
191.0703 C11H11O3+ 1 191.0703 -0.02
203.0703 C12H11O3+ 1 203.0703 -0.04
205.086 C12H13O3+ 1 205.0859 0.25
217.0859 C13H13O3+ 1 217.0859 -0.14
221.0808 C12H13O4+ 1 221.0808 0.01
223.0964 C12H15O4+ 1 223.0965 -0.55
235.0964 C13H15O4+ 1 235.0965 -0.4
263.1066 C18H15O2+ 1 263.1067 -0.33
281.1169 C18H17O3+ 1 281.1172 -0.96
291.1015 C19H15O3+ 1 291.1016 -0.21
295.1326 C19H19O3+ 1 295.1329 -0.78
305.1172 C20H17O3+ 1 305.1172 -0.16
309.1119 C19H17O4+ 1 309.1121 -0.78
323.1276 C20H19O4+ 1 323.1278 -0.52
341.1382 C20H21O5+ 1 341.1384 -0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
122.0362 12806.4 13
131.049 9216.5 9
137.0597 332103 355
145.0647 2545.3 2
149.0593 1800.5 1
151.0389 23570.6 25
163.0754 37616.1 40
177.0545 1590.7 1
177.091 5647.8 6
179.0704 6022.5 6
189.0911 2730.1 2
191.0703 38044.8 40
203.0703 30273.9 32
205.086 41983.3 44
217.0859 12499 13
221.0808 35578.9 38
223.0964 273305.2 292
235.0964 109426.7 117
263.1066 2658.7 2
281.1169 5033 5
291.1015 45491.4 48
295.1326 9560.1 10
305.1172 40034 42
309.1119 16948.7 18
323.1276 142788.9 152
341.1382 932722.8 999
//
