MassBank Record: MSBNK-RIKEN-PR303998
ACCESSION: MSBNK-RIKEN-PR303998
RECORD_TITLE: Matairesinol; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Matairesinol
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C20H22O6
CH$EXACT_MASS: 358.39
CH$SMILES: COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1
CH$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$LINK: INCHIKEY
MATGKVZWFZHCLI-LSDHHAIUSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.957433
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1489149
PK$SPLASH: splash10-000i-0925000000-30d66beb2499d6f01b0f
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
103.04919 8.0 8
103.05797 15.0 15
104.05637 6.0 6
107.04667 6.0 6
122.0355 53.0 53
131.03951 11.0 11
131.04874 81.0 81
132.05237 7.0 7
137.02235 5.0 5
137.05888 1000.0 999
138.05826 35.0 35
138.06395 98.0 98
143.04198 5.0 5
145.06165 6.0 6
147.043 8.0 8
149.05995 17.0 17
151.03687 9.0 9
151.07315 20.0 20
161.05319 5.0 5
161.06044 7.0 7
163.07591 69.0 69
164.07779 9.0 9
165.04659 13.0 13
165.05319 26.0 26
165.07793 7.0 7
175.07002 17.0 17
175.08171 6.0 6
177.05507 9.0 9
178.05934 6.0 6
179.06824 15.0 15
189.09045 6.0 6
191.06993 5.0 5
203.07419 7.0 7
203.08775 31.0 31
204.08226 9.0 9
205.08577 13.0 13
206.0708 6.0 6
217.08069 5.0 5
217.09074 8.0 8
221.09062 7.0 7
223.07622 8.0 8
223.09302 25.0 25
223.10182 22.0 22
231.05846 7.0 7
231.07683 31.0 31
232.08688 23.0 23
234.06984 8.0 8
235.11862 6.0 6
248.073 7.0 7
248.0883 5.0 5
259.06766 9.0 9
259.07993 20.0 20
260.08911 7.0 7
263.10461 63.0 63
264.11234 6.0 6
273.08478 9.0 9
274.09528 14.0 14
277.08127 9.0 9
279.11374 7.0 7
290.36426 7.0 7
291.09982 84.0 84
291.11874 6.0 6
292.1153 9.0 9
293.10135 7.0 7
295.12094 7.0 7
296.13 5.0 5
305.10736 13.0 13
305.12158 30.0 30
309.10345 9.0 9
323.09238 5.0 5
323.12775 132.0 132
324.13522 18.0 18
335.60608 5.0 5
341.09702 6.0 6
341.13635 330.0 330
342.12692 17.0 17
342.14502 57.0 57
343.14243 16.0 16
343.16446 7.0 7
358.13651 33.0 33
359.09039 6.0 6
359.14563 286.0 286
359.16092 60.0 60
//