ACCESSION: MSBNK-NaToxAq-NA001611
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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-1900000000-b2d61d5d6a5387eed317
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 -0.29
77.0386 C6H5+ 1 77.0386 -0.26
79.0542 C6H7+ 1 79.0542 -0.43
81.0699 C6H9+ 1 81.0699 0.05
91.0542 C7H7+ 1 91.0542 -0.69
94.0413 C6H6O+ 1 94.0413 -0.53
95.0493 C6H7O+ 1 95.0491 1.69
103.0542 C8H7+ 1 103.0542 -0.56
105.0332 C7H5O+ 1 105.0335 -2.41
107.0491 C7H7O+ 1 107.0491 -0.72
109.0649 C7H9O+ 1 109.0648 1.4
115.0539 C9H7+ 1 115.0542 -3.16
117.0698 C9H9+ 1 117.0699 -0.57
119.049 C8H7O+ 1 119.0491 -1
122.0361 C7H6O2+ 1 122.0362 -0.72
128.0619 C10H8+ 1 128.0621 -0.83
129.0698 C10H9+ 1 129.0699 -0.59
131.049 C9H7O+ 1 131.0491 -1.11
137.0596 C8H9O2+ 1 137.0597 -0.66
145.0648 C10H9O+ 1 145.0648 0.21
146.0363 C9H6O2+ 1 146.0362 0.48
149.0595 C9H9O2+ 1 149.0597 -1.36
157.0652 C11H9O+ 1 157.0648 2.63
174.0672 C11H10O2+ 1 174.0675 -1.61
203.0857 C16H11+ 1 203.0855 0.99
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
66.0464 3324.4 10
77.0386 6653.6 21
79.0542 6992.5 22
81.0699 3662.1 11
91.0542 15134.2 48
94.0413 62907.4 203
95.0493 1651 5
103.0542 90904 294
105.0332 1766.9 5
107.0491 6139.9 19
109.0649 1785.5 5
115.0539 1936.2 6
117.0698 6326.2 20
119.049 3068 9
122.0361 98966.3 320
128.0619 4420.7 14
129.0698 6967.3 22
131.049 26932.9 87
137.0596 308606.4 999
145.0648 5481.4 17
146.0363 2496.2 8
149.0595 3661 11
157.0652 1612.3 5
174.0672 2356.1 7
203.0857 3292.3 10
//
