ACCESSION: MSBNK-NaToxAq-NA001476
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-1900000000-252af59835bc8249bfc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.35
79.0542 C6H7+ 1 79.0542 -0.68
81.0698 C6H9+ 1 81.0699 -1.21
91.0542 C7H7+ 1 91.0542 -0.73
94.0413 C6H6O+ 1 94.0413 -0.49
103.0542 C8H7+ 1 103.0542 -0.58
107.049 C7H7O+ 1 107.0491 -1.58
115.0541 C9H7+ 1 115.0542 -0.82
117.0699 C9H9+ 1 117.0699 0.32
119.0488 C8H7O+ 1 119.0491 -2.68
122.0362 C7H6O2+ 1 122.0362 -0.64
128.062 C10H8+ 1 128.0621 -0.42
129.0697 C10H9+ 1 129.0699 -1.01
131.0491 C9H7O+ 1 131.0491 -0.37
137.0596 C8H9O2+ 1 137.0597 -0.48
145.065 C10H9O+ 1 145.0648 1.63
149.0599 C9H9O2+ 1 149.0597 1.24
151.0389 C8H7O3+ 1 151.039 -0.63
157.0649 C11H9O+ 1 157.0648 1
174.0683 C11H10O2+ 1 174.0675 4.58
203.0856 C16H11+ 1 203.0855 0.15
231.0805 C17H11O+ 1 231.0804 0.28
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
77.0387 2456.1 10
79.0542 3166.9 13
81.0698 2304.1 9
91.0542 7551.4 31
94.0413 34296 143
103.0542 50603.1 211
107.049 4091.5 17
115.0541 1317.6 5
117.0699 3382.6 14
119.0488 1730.4 7
122.0362 57572.7 240
128.062 1424.6 5
129.0697 4911.9 20
131.0491 25382.5 105
137.0596 239577.7 999
145.065 3515.7 14
149.0599 1904 7
151.0389 2316.7 9
157.0649 2364 9
174.0683 1773.9 7
203.0856 1753.8 7
231.0805 1286.3 5
//
