ACCESSION: MSBNK-NaToxAq-NA001226
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.367 min
AC$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-0900000000-3eadde1a77bcfdb73f30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0546 C7H7+ 1 91.0542 4.13
94.0414 C6H6O+ 1 94.0413 0.38
103.0543 C8H7+ 1 103.0542 0.24
107.0492 C7H7O+ 1 107.0491 0.34
122.0362 C7H6O2+ 1 122.0362 -0.09
129.0702 C10H9+ 1 129.0699 2.14
131.0492 C9H7O+ 1 131.0491 0.31
137.0597 C8H9O2+ 1 137.0597 0.24
145.0647 C10H9O+ 1 145.0648 -0.36
147.044 C9H7O2+ 1 147.0441 -0.37
149.0599 C9H9O2+ 1 149.0597 1.2
151.0389 C8H7O3+ 1 151.039 -0.28
151.0756 C9H11O2+ 1 151.0754 1.58
157.0649 C11H9O+ 1 157.0648 0.45
163.0754 C10H11O2+ 1 163.0754 0.34
165.0546 C9H9O3+ 1 165.0546 0.03
175.0755 C11H11O2+ 1 175.0754 0.88
177.055 C10H9O3+ 1 177.0546 1.97
177.0909 C11H13O2+ 1 177.091 -0.83
189.0911 C12H13O2+ 1 189.091 0.58
191.071 C11H11O3+ 1 191.0703 3.73
203.0856 C16H11+ 1 203.0855 0.13
205.0861 C12H13O3+ 1 205.0859 0.77
217.0864 C13H13O3+ 1 217.0859 2.11
231.0809 C17H11O+ 1 231.0804 2.07
263.1072 C18H15O2+ 1 263.1067 2.22
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
91.0546 1656.6 3
94.0414 2328.7 5
103.0543 15531.7 36
107.0492 1841.6 4
122.0362 5117.7 12
129.0702 2461.2 5
131.0492 53857.2 127
137.0597 423407.2 999
145.0647 4019.2 9
147.044 2812.7 6
149.0599 3657.1 8
151.0389 4655.3 10
151.0756 3368 7
157.0649 4306.2 10
163.0754 7717.8 18
165.0546 2594.6 6
175.0755 2938.2 6
177.055 1072.9 2
177.0909 4065.8 9
189.0911 3405.7 8
191.071 2207.6 5
203.0856 1757.6 4
205.0861 2132.1 5
217.0864 2298.9 5
231.0809 2754.3 6
263.1072 1379.3 3
//
