ACCESSION: MSBNK-NaToxAq-NA001731
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 110%; 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 110 % (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: splash10-006x-8900000000-5f149b7c36c334933da4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.04
66.0463 C5H6+ 1 66.0464 -1.3
77.0385 C6H5+ 1 77.0386 -0.42
79.0542 C6H7+ 1 79.0542 0.19
81.0698 C6H9+ 1 81.0699 -0.48
91.0541 C7H7+ 1 91.0542 -1.46
94.0412 C6H6O+ 1 94.0413 -0.87
95.049 C6H7O+ 1 95.0491 -1.57
102.046 C8H6+ 1 102.0464 -3.76
103.0541 C8H7+ 1 103.0542 -0.76
105.0333 C7H5O+ 1 105.0335 -1.43
107.0491 C7H7O+ 1 107.0491 -0.15
115.054 C9H7+ 1 115.0542 -2.24
117.0698 C9H9+ 1 117.0699 -0.89
118.0413 C8H6O+ 1 118.0413 0.04
122.0361 C7H6O2+ 1 122.0362 -0.67
128.0619 C10H8+ 1 128.0621 -1.22
129.0692 C10H9+ 1 129.0699 -4.88
131.0491 C9H7O+ 1 131.0491 -0.31
137.0596 C8H9O2+ 1 137.0597 -0.66
145.0641 C10H9O+ 1 145.0648 -4.6
147.0439 C9H7O2+ 1 147.0441 -1.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 1705.3 11
66.0463 19186.9 133
77.0385 14590.2 101
79.0542 5840.7 40
81.0698 1481 10
91.0541 12913.8 89
94.0412 143857.3 999
95.049 3453.4 23
102.046 1336.6 9
103.0541 64137.6 445
105.0333 1687.3 11
107.0491 4222.8 29
115.054 3613.8 25
117.0698 3343.1 23
118.0413 1749.3 12
122.0361 73316.8 509
128.0619 7830.2 54
129.0692 3336 23
131.0491 5896.3 40
137.0596 54020.3 375
145.0641 1361.2 9
147.0439 1736.2 12
//
