ACCESSION: MSBNK-NaToxAq-NA001975
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.348 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1486
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: splash10-006x-0449000000-2ed9018809eed2fd49d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0703 C9H9+ 1 117.0699 3.23
122.0362 C7H6O2+ 1 122.0362 -0.04
131.0492 C9H7O+ 1 131.0491 0.17
137.0597 C8H9O2+ 1 137.0597 -0.38
145.0649 C10H9O+ 1 145.0648 0.85
149.0597 C9H9O2+ 1 149.0597 -0.34
151.0389 C8H7O3+ 1 151.039 -0.29
163.0754 C10H11O2+ 1 163.0754 -0.03
177.054 C10H9O3+ 1 177.0546 -3.56
177.0909 C11H13O2+ 1 177.091 -0.51
179.0704 C10H11O3+ 1 179.0703 0.91
187.075 C12H11O2+ 1 187.0754 -2.06
189.0906 C12H13O2+ 1 189.091 -2.05
191.0702 C11H11O3+ 1 191.0703 -0.39
203.0702 C12H11O3+ 1 203.0703 -0.4
205.0859 C12H13O3+ 1 205.0859 -0.04
217.0856 C13H13O3+ 1 217.0859 -1.25
221.0807 C12H13O4+ 1 221.0808 -0.6
223.0963 C12H15O4+ 1 223.0965 -0.82
235.0963 C13H15O4+ 1 235.0965 -0.64
259.0741 C18H11O2+ 1 259.0754 -4.82
263.1064 C18H15O2+ 1 263.1067 -0.79
281.117 C18H17O3+ 1 281.1172 -0.95
291.1015 C19H15O3+ 1 291.1016 -0.12
295.1326 C19H19O3+ 1 295.1329 -0.92
305.1171 C20H17O3+ 1 305.1172 -0.31
309.112 C19H17O4+ 1 309.1121 -0.54
323.1276 C20H19O4+ 1 323.1278 -0.6
341.1382 C20H21O5+ 1 341.1384 -0.52
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
117.0703 1506.7 1
122.0362 17126.4 19
131.0492 15614.4 18
137.0597 388714.1 453
145.0649 5275.9 6
149.0597 4408.4 5
151.0389 24709.7 28
163.0754 53229.7 62
177.054 2701.3 3
177.0909 12443.1 14
179.0704 8648.5 10
187.075 1463.1 1
189.0906 2657.5 3
191.0702 38541.7 44
203.0702 34419.5 40
205.0859 60066 70
217.0856 18474.5 21
221.0807 23014.7 26
223.0963 246463 287
235.0963 81710.2 95
259.0741 1792.7 2
263.1064 7677.1 8
281.117 7326.4 8
291.1015 83934.3 97
295.1326 11761.9 13
305.1171 71075.6 82
309.112 27018.9 31
323.1276 193800.6 226
341.1382 856349.2 999
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