ACCESSION: MSBNK-NaToxAq-NA001732
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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: splash10-0006-0449000000-85dede054e9b7cbeee83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0362 C7H6O2+ 1 122.0362 -0.04
131.0491 C9H7O+ 1 131.0491 0.04
137.0597 C8H9O2+ 1 137.0597 -0.21
145.065 C10H9O+ 1 145.0648 1.29
149.0598 C9H9O2+ 1 149.0597 0.66
151.0389 C8H7O3+ 1 151.039 -0.62
163.0754 C10H11O2+ 1 163.0754 0.16
177.0544 C10H9O3+ 1 177.0546 -1.18
177.091 C11H13O2+ 1 177.091 -0.02
179.0702 C10H11O3+ 1 179.0703 -0.24
189.0912 C12H13O2+ 1 189.091 1.19
191.0702 C11H11O3+ 1 191.0703 -0.15
203.0703 C12H11O3+ 1 203.0703 0.07
205.0859 C12H13O3+ 1 205.0859 -0.17
217.0858 C13H13O3+ 1 217.0859 -0.75
221.0806 C12H13O4+ 1 221.0808 -1.07
223.0963 C12H15O4+ 1 223.0965 -0.87
235.0963 C13H15O4+ 1 235.0965 -0.78
263.1065 C18H15O2+ 1 263.1067 -0.43
281.1172 C18H17O3+ 1 281.1172 0.07
291.1015 C19H15O3+ 1 291.1016 -0.26
295.1327 C19H19O3+ 1 295.1329 -0.73
305.1171 C20H17O3+ 1 305.1172 -0.29
309.1119 C19H17O4+ 1 309.1121 -0.61
323.1275 C20H19O4+ 1 323.1278 -0.82
341.1382 C20H21O5+ 1 341.1384 -0.49
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
122.0362 9739.4 20
131.0491 9694.5 20
137.0597 220225.2 462
145.065 4029.2 8
149.0598 2801.7 5
151.0389 14716.9 30
163.0754 30952.9 64
177.0544 2214 4
177.091 6719.9 14
179.0702 3618.6 7
189.0912 1722.6 3
191.0702 22589.5 47
203.0703 15961.3 33
205.0859 32441 68
217.0858 7898.1 16
221.0806 11977.5 25
223.0963 132809.6 278
235.0963 46486.2 97
263.1065 5161.1 10
281.1172 5608 11
291.1015 50891.4 106
295.1327 8126.1 17
305.1171 40547.1 85
309.1119 14804.9 31
323.1275 116251.7 244
341.1382 475831.8 999
//
