ACCESSION: MSBNK-NaToxAq-NA001613
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 95%; 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 95 % (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: splash10-007c-3900000000-848170357bf20e3cfa8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 -0.4
77.0386 C6H5+ 1 77.0386 0.04
79.0541 C6H7+ 1 79.0542 -1.1
81.0698 C6H9+ 1 81.0699 -0.8
91.0542 C7H7+ 1 91.0542 -0.52
94.0413 C6H6O+ 1 94.0413 -0.61
95.0487 C6H7O+ 1 95.0491 -4.41
103.0542 C8H7+ 1 103.0542 -0.48
105.0333 C7H5O+ 1 105.0335 -1.83
107.049 C7H7O+ 1 107.0491 -1
115.0541 C9H7+ 1 115.0542 -1.37
117.07 C9H9+ 1 117.0699 1.06
119.049 C8H7O+ 1 119.0491 -1.58
122.0361 C7H6O2+ 1 122.0362 -0.72
128.0619 C10H8+ 1 128.0621 -1.19
129.0698 C10H9+ 1 129.0699 -0.24
131.049 C9H7O+ 1 131.0491 -0.76
137.0596 C8H9O2+ 1 137.0597 -0.66
145.065 C10H9O+ 1 145.0648 1.16
157.0643 C11H9O+ 1 157.0648 -2.91
202.0779 C16H10+ 1 202.0777 0.85
203.0853 C16H11+ 1 203.0855 -1.27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
66.0464 9476.3 55
77.0386 10070.6 59
79.0541 6137.1 36
81.0698 3948.2 23
91.0542 16484.7 96
94.0413 109637.3 643
95.0487 1867.2 10
103.0542 79433 466
105.0333 2425.6 14
107.049 3266.2 19
115.0541 3427.2 20
117.07 5297.8 31
119.049 3275.1 19
122.0361 108627.8 637
128.0619 7858.6 46
129.0698 4247.2 24
131.049 14886 87
137.0596 170222 999
145.065 3017.5 17
157.0643 1709.5 10
202.0779 2101.5 12
203.0853 2052.4 12
//
