ACCESSION: MSBNK-NaToxAq-NA001730
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0804
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: splash10-0076-0449000000-70e0e938a1c5bf3ecdd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.054 C8H7+ 1 103.0542 -2.17
122.0362 C7H6O2+ 1 122.0362 0.15
131.0492 C9H7O+ 1 131.0491 0.62
137.0598 C8H9O2+ 1 137.0597 0.46
145.065 C10H9O+ 1 145.0648 1.29
149.0597 C9H9O2+ 1 149.0597 0.14
151.039 C8H7O3+ 1 151.039 0.29
163.0754 C10H11O2+ 1 163.0754 0.53
177.0548 C10H9O3+ 1 177.0546 1.15
177.091 C11H13O2+ 1 177.091 0.06
179.0704 C10H11O3+ 1 179.0703 0.44
189.0911 C12H13O2+ 1 189.091 0.38
191.0703 C11H11O3+ 1 191.0703 0.41
203.0703 C12H11O3+ 1 203.0703 -0.08
205.0859 C12H13O3+ 1 205.0859 0.13
217.0858 C13H13O3+ 1 217.0859 -0.75
221.0809 C12H13O4+ 1 221.0808 0.24
223.0964 C12H15O4+ 1 223.0965 -0.32
235.0965 C13H15O4+ 1 235.0965 0.07
263.1063 C18H15O2+ 1 263.1067 -1.47
281.1168 C18H17O3+ 1 281.1172 -1.56
291.1016 C19H15O3+ 1 291.1016 0.27
295.1329 C19H19O3+ 1 295.1329 0
305.1173 C20H17O3+ 1 305.1172 0.21
309.1122 C19H17O4+ 1 309.1121 0.08
323.1277 C20H19O4+ 1 323.1278 -0.16
341.1384 C20H21O5+ 1 341.1384 0.04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
103.054 1676 1
122.0362 19146 19
131.0492 17154.4 17
137.0598 429553.1 431
145.065 6622.4 6
149.0597 3322.3 3
151.039 30913 31
163.0754 57938.4 58
177.0548 2674.4 2
177.091 11322.8 11
179.0704 10801.8 10
189.0911 3200.1 3
191.0703 43704.1 43
203.0703 40428.6 40
205.0859 66771.8 67
217.0858 17460.8 17
221.0809 28482.3 28
223.0964 282966.3 284
235.0965 99738.8 100
263.1063 8351 8
281.1168 9496.6 9
291.1016 94731.8 95
295.1329 20893 20
305.1173 74554.3 74
309.1122 29271.5 29
323.1277 215516.2 216
341.1384 995253.9 999
//
