ACCESSION: MSBNK-NaToxAq-NA001224
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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: splash10-000i-0900000000-071845645e52034d5a3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0542 C8H7+ 1 103.0542 -0.5
122.0362 C7H6O2+ 1 122.0362 -0.28
131.0491 C9H7O+ 1 131.0491 -0.62
137.0596 C8H9O2+ 1 137.0597 -0.77
145.065 C10H9O+ 1 145.0648 1.64
147.044 C9H7O2+ 1 147.0441 -0.57
149.0595 C9H9O2+ 1 149.0597 -1.26
151.0389 C8H7O3+ 1 151.039 -0.78
151.0753 C9H11O2+ 1 151.0754 -0.24
157.0648 C11H9O+ 1 157.0648 -0.23
163.0753 C10H11O2+ 1 163.0754 -0.22
165.0544 C9H9O3+ 1 165.0546 -1.35
177.055 C10H9O3+ 1 177.0546 2.23
177.091 C11H13O2+ 1 177.091 -0.06
179.0698 C10H11O3+ 1 179.0703 -2.55
189.0908 C12H13O2+ 1 189.091 -1.03
191.0696 C11H11O3+ 1 191.0703 -3.38
203.0863 C16H11+ 1 203.0855 3.73
205.0858 C12H13O3+ 1 205.0859 -0.72
217.0858 C13H13O3+ 1 217.0859 -0.71
223.0964 C12H15O4+ 1 223.0965 -0.48
231.0804 C17H11O+ 1 231.0804 -0.05
263.1065 C18H15O2+ 1 263.1067 -0.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
103.0542 9391.1 22
122.0362 1338.3 3
131.0491 58856.4 143
137.0596 410418.4 999
145.065 2742.8 6
147.044 3180.3 7
149.0595 2838.6 6
151.0389 6174.6 15
151.0753 2408.4 5
157.0648 2863.1 6
163.0753 18947.6 46
165.0544 3565.1 8
177.055 1952.5 4
177.091 4739.1 11
179.0698 1964.8 4
189.0908 4180.7 10
191.0696 2112.2 5
203.0863 1307.7 3
205.0858 5597.5 13
217.0858 6596.9 16
223.0964 2319.7 5
231.0804 2930.1 7
263.1065 1580.1 3
//