ACCESSION: MSBNK-NaToxAq-NA001612
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.296 min
AC$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: splash10-0076-0449000000-1ee213fe19b6bb1e99f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0362 C7H6O2+ 1 122.0362 0.09
131.0491 C9H7O+ 1 131.0491 -0.06
137.0597 C8H9O2+ 1 137.0597 0.01
145.0651 C10H9O+ 1 145.0648 2.21
149.0597 C9H9O2+ 1 149.0597 0.17
151.039 C8H7O3+ 1 151.039 0.2
163.0754 C10H11O2+ 1 163.0754 0.16
177.0551 C10H9O3+ 1 177.0546 2.85
177.091 C11H13O2+ 1 177.091 -0.3
179.0703 C10H11O3+ 1 179.0703 0.01
189.0906 C12H13O2+ 1 189.091 -2.03
191.0702 C11H11O3+ 1 191.0703 -0.14
203.0702 C12H11O3+ 1 203.0703 -0.38
205.0859 C12H13O3+ 1 205.0859 -0.16
217.0858 C13H13O3+ 1 217.0859 -0.33
221.0808 C12H13O4+ 1 221.0808 -0.19
223.0963 C12H15O4+ 1 223.0965 -0.62
235.0964 C13H15O4+ 1 235.0965 -0.48
263.1067 C18H15O2+ 1 263.1067 -0.01
281.1171 C18H17O3+ 1 281.1172 -0.3
291.1015 C19H15O3+ 1 291.1016 -0.22
295.1329 C19H19O3+ 1 295.1329 0.13
305.1172 C20H17O3+ 1 305.1172 -0.21
309.1122 C19H17O4+ 1 309.1121 0.05
323.1276 C20H19O4+ 1 323.1278 -0.52
341.1382 C20H21O5+ 1 341.1384 -0.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
122.0362 16823.4 16
131.0491 20269.5 20
137.0597 411428.5 415
145.0651 5755.2 5
149.0597 3994.6 4
151.039 33175.1 33
163.0754 59252.8 59
177.0551 1536.2 1
177.091 12405.5 12
179.0703 9501 9
189.0906 4152.9 4
191.0702 42777.8 43
203.0702 33071.4 33
205.0859 63057.7 63
217.0858 17165.7 17
221.0808 30953.9 31
223.0963 295529.4 298
235.0964 101756.2 102
263.1067 6907.8 6
281.1171 9602.6 9
291.1015 87842.5 88
295.1329 16392.5 16
305.1172 69757.4 70
309.1122 27472.3 27
323.1276 212359.7 214
341.1382 988900.8 999
//
