ACCESSION: MSBNK-NaToxAq-NA001477
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.347 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1488
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: splash10-0006-0349000000-8ef0f2ffafd7cfcc05d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0363 C7H6O2+ 1 122.0362 0.24
131.0491 C9H7O+ 1 131.0491 -0.14
137.0597 C8H9O2+ 1 137.0597 0.19
145.065 C10H9O+ 1 145.0648 1.63
149.0594 C9H9O2+ 1 149.0597 -2.24
151.0391 C8H7O3+ 1 151.039 0.89
151.0752 C9H11O2+ 1 151.0754 -0.99
163.0755 C10H11O2+ 1 163.0754 0.83
175.0757 C11H11O2+ 1 175.0754 1.85
177.0552 C10H9O3+ 1 177.0546 3.17
177.0911 C11H13O2+ 1 177.091 0.28
179.0705 C10H11O3+ 1 179.0703 1.51
189.0909 C12H13O2+ 1 189.091 -0.73
191.0704 C11H11O3+ 1 191.0703 0.42
203.0704 C12H11O3+ 1 203.0703 0.59
205.0859 C12H13O3+ 1 205.0859 0.05
217.0859 C13H13O3+ 1 217.0859 0.11
221.0809 C12H13O4+ 1 221.0808 0.26
223.0964 C12H15O4+ 1 223.0965 -0.23
235.0965 C13H15O4+ 1 235.0965 0.07
263.1068 C18H15O2+ 1 263.1067 0.51
281.1171 C18H17O3+ 1 281.1172 -0.38
291.1017 C19H15O3+ 1 291.1016 0.32
295.1331 C19H19O3+ 1 295.1329 0.66
305.1174 C20H17O3+ 1 305.1172 0.5
309.1123 C19H17O4+ 1 309.1121 0.45
323.1278 C20H19O4+ 1 323.1278 -0.05
341.1383 C20H21O5+ 1 341.1384 -0.19
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
122.0363 12877.7 15
131.0491 10889.6 12
137.0597 320067.4 375
145.065 4562.2 5
149.0594 3060.6 3
151.0391 22401.9 26
151.0752 1288.5 1
163.0755 41838.7 49
175.0757 1513.2 1
177.0552 1769.6 2
177.0911 8391.8 9
179.0705 7205.7 8
189.0909 3490.9 4
191.0704 36990.2 43
203.0704 27841.1 32
205.0859 52740.8 61
217.0859 14470.9 16
221.0809 27966.3 32
223.0964 247577.4 290
235.0965 85500.9 100
263.1068 5173.9 6
281.1171 5464.6 6
291.1017 64198.5 75
295.1331 12979.2 15
305.1174 53278.4 62
309.1123 20955.8 24
323.1278 155595.5 182
341.1383 851520.1 999
//
