ACCESSION: MSBNK-NaToxAq-NA001609
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.296 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0803
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-0900000000-9bc441055d54fdb67c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.92
79.0542 C6H7+ 1 79.0542 -0.62
81.07 C6H9+ 1 81.0699 1.46
91.0542 C7H7+ 1 91.0542 -0.02
94.0414 C6H6O+ 1 94.0413 0.44
103.0543 C8H7+ 1 103.0542 0.55
107.049 C7H7O+ 1 107.0491 -0.86
109.0648 C7H9O+ 1 109.0648 0.28
117.07 C9H9+ 1 117.0699 0.73
119.0493 C8H7O+ 1 119.0491 1.62
122.0363 C7H6O2+ 1 122.0362 0.65
128.0616 C10H8+ 1 128.0621 -3.81
129.0697 C10H9+ 1 129.0699 -1.19
131.0492 C9H7O+ 1 131.0491 0.64
137.0598 C8H9O2+ 1 137.0597 0.46
145.0649 C10H9O+ 1 145.0648 0.63
146.0362 C9H6O2+ 1 146.0362 -0.35
149.0598 C9H9O2+ 1 149.0597 0.38
151.0391 C8H7O3+ 1 151.039 0.91
151.0751 C9H11O2+ 1 151.0754 -1.47
157.0647 C11H9O+ 1 157.0648 -0.48
163.0761 C10H11O2+ 1 163.0754 4.28
174.0672 C11H10O2+ 1 174.0675 -1.61
202.0767 C16H10+ 1 202.0777 -4.82
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
77.0387 1717.6 5
79.0542 4468.4 13
81.07 1950.1 5
91.0542 7580.9 22
94.0414 21609.5 63
103.0543 43779.5 129
107.049 3806.5 11
109.0648 1606.5 4
117.07 2683.3 7
119.0493 2279 6
122.0363 51371 151
128.0616 1889.5 5
129.0697 5086.7 15
131.0492 30442.9 89
137.0598 338486.9 999
145.0649 4638.7 13
146.0362 1278.8 3
149.0598 3627.3 10
151.0391 1584.6 4
151.0751 1769 5
157.0647 2790.8 8
163.0761 1542.9 4
174.0672 2123.6 6
202.0767 1052.3 3
//
