ACCESSION: MSBNK-NaToxAq-NA000842
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.292 min
AC$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: splash10-0a4l-0129000000-1c4167de33feb022faf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0363 C7H6O2+ 1 122.0362 0.63
131.0492 C9H7O+ 1 131.0491 0.64
137.0597 C8H9O2+ 1 137.0597 0.24
151.0389 C8H7O3+ 1 151.039 -0.34
163.0754 C10H11O2+ 1 163.0754 0.09
177.0905 C11H13O2+ 1 177.091 -2.71
179.0701 C10H11O3+ 1 179.0703 -0.77
189.0903 C12H13O2+ 1 189.091 -3.74
191.0703 C11H11O3+ 1 191.0703 0.04
203.0703 C12H11O3+ 1 203.0703 0.26
205.086 C12H13O3+ 1 205.0859 0.14
217.0856 C13H13O3+ 1 217.0859 -1.45
221.081 C12H13O4+ 1 221.0808 0.78
223.0965 C12H15O4+ 1 223.0965 0.24
235.0966 C13H15O4+ 1 235.0965 0.49
281.1174 C18H17O3+ 1 281.1172 0.71
291.1017 C19H15O3+ 1 291.1016 0.46
295.1332 C19H19O3+ 1 295.1329 1
305.1172 C20H17O3+ 1 305.1172 -0.06
309.1121 C19H17O4+ 1 309.1121 -0.1
323.1279 C20H19O4+ 1 323.1278 0.27
341.1385 C20H21O5+ 1 341.1384 0.47
359.1491 C20H23O6+ 1 359.1489 0.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
122.0363 7830.2 9
131.0492 5408.9 6
137.0597 221743.9 264
151.0389 13558.6 16
163.0754 20905.4 24
177.0905 2173 2
179.0701 2862.2 3
189.0903 1217.7 1
191.0703 20747.7 24
203.0703 18564.5 22
205.086 20416 24
217.0856 5012.9 5
221.081 30581.9 36
223.0965 194144.2 231
235.0966 81276.9 97
281.1174 1723.6 2
291.1017 21438.7 25
295.1332 4477.2 5
305.1172 18068.9 21
309.1121 10355.5 12
323.1279 72809.8 86
341.1385 684207.4 816
359.1491 836794.6 999
//
