ACCESSION: MSBNK-NaToxAq-NA001733
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 120%; 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 120 % (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: splash10-0006-9500000000-ad3d2948975b3dca1ae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.9
66.0464 C5H6+ 1 66.0464 0.09
77.0387 C6H5+ 1 77.0386 0.97
79.0544 C6H7+ 1 79.0542 2.02
81.0699 C6H9+ 1 81.0699 0.64
91.0543 C7H7+ 1 91.0542 0.64
94.0414 C6H6O+ 1 94.0413 0.51
95.0493 C6H7O+ 1 95.0491 1.96
102.0465 C8H6+ 1 102.0464 0.73
103.0543 C8H7+ 1 103.0542 0.72
105.0332 C7H5O+ 1 105.0335 -3.18
107.0491 C7H7O+ 1 107.0491 -0.44
115.0543 C9H7+ 1 115.0542 0.81
117.0699 C9H9+ 1 117.0699 -0.04
122.0363 C7H6O2+ 1 122.0362 0.58
128.0622 C10H8+ 1 128.0621 0.81
131.0492 C9H7O+ 1 131.0491 0.62
137.0598 C8H9O2+ 1 137.0597 0.57
147.0436 C9H7O2+ 1 147.0441 -2.78
202.0775 C16H10+ 1 202.0777 -0.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.0386 6366.3 33
66.0464 35549 189
77.0387 24317.9 129
79.0544 4899.2 26
81.0699 1450.3 7
91.0543 12143.8 64
94.0414 187331.4 999
95.0493 3432.6 18
102.0465 1961.1 10
103.0543 51911.6 276
105.0332 1248.9 6
107.0491 2652.5 14
115.0543 5187.7 27
117.0699 2933 15
122.0363 61519.5 328
128.0622 6840.6 36
131.0492 5322.7 28
137.0598 29828.1 159
147.0436 1622.9 8
202.0775 3021.7 16
//
