ACCESSION: MSBNK-NaToxAq-NA001858
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 115%; 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 115 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.348 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1486
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: splash10-0006-9700000000-8fe0c855dae7ce95bc58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.72
66.0464 C5H6+ 1 66.0464 -0.44
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.37
81.0701 C6H9+ 1 81.0699 2.81
91.0542 C7H7+ 1 91.0542 -0.49
93.0336 C6H5O+ 1 93.0335 1.44
94.0413 C6H6O+ 1 94.0413 -0.44
95.0492 C6H7O+ 1 95.0491 0.28
103.0542 C8H7+ 1 103.0542 -0.31
107.0492 C7H7O+ 1 107.0491 0.32
115.0542 C9H7+ 1 115.0542 0.05
117.0698 C9H9+ 1 117.0699 -0.42
118.0411 C8H6O+ 1 118.0413 -2.09
122.0362 C7H6O2+ 1 122.0362 -0.29
128.0621 C10H8+ 1 128.0621 0.26
129.0697 C10H9+ 1 129.0699 -1.65
131.0492 C9H7O+ 1 131.0491 0.4
137.0597 C8H9O2+ 1 137.0597 -0.27
145.0654 C10H9O+ 1 145.0648 4.01
202.0781 C16H10+ 1 202.0777 2.03
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0385 4014.7 26
66.0464 23873 157
77.0386 18283.4 120
79.0542 4927.5 32
81.0701 1268.6 8
91.0542 10704.5 70
93.0336 1284.4 8
94.0413 151491.6 999
95.0492 2456.3 16
103.0542 55779.5 367
107.0492 1828.2 12
115.0542 3994.7 26
117.0698 2406.8 15
118.0411 1030.3 6
122.0362 61371.6 404
128.0621 8229.8 54
129.0697 2182 14
131.0492 5497.9 36
137.0597 38910.6 256
145.0654 1122.2 7
202.0781 2415.9 15
//
