ACCESSION: MSBNK-NaToxAq-NA002093
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-0006-0449000000-9f74f30af5043dc5e4af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0416 C6H6O+ 1 94.0413 2.72
122.0362 C7H6O2+ 1 122.0362 0.14
131.0492 C9H7O+ 1 131.0491 0.51
137.0598 C8H9O2+ 1 137.0597 0.51
145.0649 C10H9O+ 1 145.0648 1.06
149.0598 C9H9O2+ 1 149.0597 0.88
151.0391 C8H7O3+ 1 151.039 0.62
163.0755 C10H11O2+ 1 163.0754 0.91
177.0546 C10H9O3+ 1 177.0546 -0.28
177.091 C11H13O2+ 1 177.091 0.1
179.0703 C10H11O3+ 1 179.0703 0.4
187.0754 C12H11O2+ 1 187.0754 -0.02
189.091 C12H13O2+ 1 189.091 0.13
191.0703 C11H11O3+ 1 191.0703 0.17
203.0704 C12H11O3+ 1 203.0703 0.72
205.086 C12H13O3+ 1 205.0859 0.48
217.0861 C13H13O3+ 1 217.0859 0.78
221.0811 C12H13O4+ 1 221.0808 1.12
223.0965 C12H15O4+ 1 223.0965 0.07
235.0965 C13H15O4+ 1 235.0965 0.27
259.0759 C18H11O2+ 1 259.0754 2.25
263.107 C18H15O2+ 1 263.1067 1.18
281.1175 C18H17O3+ 1 281.1172 0.89
291.1017 C19H15O3+ 1 291.1016 0.51
295.1332 C19H19O3+ 1 295.1329 0.95
305.1173 C20H17O3+ 1 305.1172 0.19
309.1123 C19H17O4+ 1 309.1121 0.55
323.1278 C20H19O4+ 1 323.1278 0.15
341.1384 C20H21O5+ 1 341.1384 0.28
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
94.0416 1238.4 3
122.0362 7395.6 18
131.0492 7247 17
137.0598 192391.6 470
145.0649 2727.8 6
149.0598 1523.9 3
151.0391 10606.9 25
163.0755 22209.2 54
177.0546 2019.2 4
177.091 5049.4 12
179.0703 4867 11
187.0754 1045.1 2
189.091 2161.1 5
191.0703 17668.6 43
203.0704 13189 32
205.086 29452.5 71
217.0861 8412.9 20
221.0811 10012.2 24
223.0965 107912.4 263
235.0965 35445.1 86
259.0759 1805 4
263.107 4310.1 10
281.1175 3823.5 9
291.1017 40232.4 98
295.1332 8374.3 20
305.1173 32990.4 80
309.1123 10958.3 26
323.1278 93940.2 229
341.1384 408845.7 999
//