ACCESSION: MSBNK-NaToxAq-NA001349
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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: splash10-000i-0900000000-f2aa8787785fe9847504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 0.1
81.0699 C6H9+ 1 81.0699 0.11
91.0541 C7H7+ 1 91.0542 -0.98
94.0413 C6H6O+ 1 94.0413 -0.65
103.0542 C8H7+ 1 103.0542 -0.5
107.0492 C7H7O+ 1 107.0491 0.42
117.0698 C9H9+ 1 117.0699 -0.66
119.049 C8H7O+ 1 119.0491 -1.08
122.0361 C7H6O2+ 1 122.0362 -0.7
129.0699 C10H9+ 1 129.0699 0.29
131.0491 C9H7O+ 1 131.0491 -0.37
137.0596 C8H9O2+ 1 137.0597 -0.59
145.0649 C10H9O+ 1 145.0648 0.79
147.044 C9H7O2+ 1 147.0441 -0.65
149.0597 C9H9O2+ 1 149.0597 -0.19
151.0385 C8H7O3+ 1 151.039 -3.05
151.0749 C9H11O2+ 1 151.0754 -3.31
157.0648 C11H9O+ 1 157.0648 -0.16
163.0757 C10H11O2+ 1 163.0754 1.95
174.0675 C11H10O2+ 1 174.0675 -0.07
203.0858 C16H11+ 1 203.0855 1.28
231.0809 C17H11O+ 1 231.0804 1.87
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
79.0542 2526.4 5
81.0699 1878.5 3
91.0541 6808.9 14
94.0413 17184.2 35
103.0542 58641.7 121
107.0492 3661 7
117.0698 3163.3 6
119.049 2867.2 5
122.0361 47267.4 98
129.0699 9550.9 19
131.0491 55305.1 114
137.0596 480534.8 999
145.0649 7544 15
147.044 3576 7
149.0597 3980 8
151.0385 3345.3 6
151.0749 2336.2 4
157.0648 5793.3 12
163.0757 2761.3 5
174.0675 2561.9 5
203.0858 3376.5 7
231.0809 4419.7 9
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