ACCESSION: MSBNK-NaToxAq-NA001729
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 100%; 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 100 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0804
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: splash10-0fdx-4900000000-674167475c129154cfac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.09
66.0463 C5H6+ 1 66.0464 -0.84
77.0385 C6H5+ 1 77.0386 -0.81
79.0543 C6H7+ 1 79.0542 0.38
81.0699 C6H9+ 1 81.0699 -0.11
91.0542 C7H7+ 1 91.0542 -0.7
94.0413 C6H6O+ 1 94.0413 -0.63
95.0495 C6H7O+ 1 95.0491 3.25
103.0542 C8H7+ 1 103.0542 -0.54
105.0335 C7H5O+ 1 105.0335 0.09
107.0492 C7H7O+ 1 107.0491 0.63
115.054 C9H7+ 1 115.0542 -1.57
117.07 C9H9+ 1 117.0699 1.07
118.0417 C8H6O+ 1 118.0413 3.08
122.0362 C7H6O2+ 1 122.0362 -0.48
128.062 C10H8+ 1 128.0621 -0.02
129.0699 C10H9+ 1 129.0699 0.09
131.0491 C9H7O+ 1 131.0491 -0.19
137.0596 C8H9O2+ 1 137.0597 -0.55
145.0648 C10H9O+ 1 145.0648 0.03
149.0598 C9H9O2+ 1 149.0597 0.66
202.0779 C16H10+ 1 202.0777 0.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0385 2098.6 17
66.0463 10894.5 88
77.0385 13484.9 110
79.0543 5918 48
81.0699 3428.4 28
91.0542 14245 116
94.0413 122319.6 999
95.0495 1602.4 13
103.0542 77230.4 630
105.0335 2794.1 22
107.0492 2990.8 24
115.054 3634.6 29
117.07 3128.8 25
118.0417 1494.8 12
122.0362 89271 729
128.062 6703.6 54
129.0699 4007.9 32
131.0491 10969.9 89
137.0596 112932.5 922
145.0648 3056.1 24
149.0598 1487.8 12
202.0779 2159.4 17
//
