MassBank Record: MSBNK-RIKEN-PR307970
ACCESSION: MSBNK-RIKEN-PR307970
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$SMILES: COC1=C(O)C=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C=C2)=C1
CH$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
CH$LINK: INCHIKEY
MATGKVZWFZHCLI-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 5.9634
AC$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$FOCUSED_ION: PRECURSOR_M/Z 357.13436194783
PK$SPLASH: splash10-00ei-3900000000-70d8084e3b9d60476d76
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
55.01727 24.0 24
80.93623 10.0 10
83.0123 1000.0 999
84.01521 49.0 49
84.65001 7.0 7
93.02841 8.0 8
93.03282 5.0 5
93.03867 6.0 6
105.03879 7.0 7
105.06921 7.0 7
106.03609 7.0 7
109.02689 18.0 18
121.02771 270.0 270
122.03509 796.0 795
122.42636 6.0 6
123.04323 245.0 245
124.04707 20.0 20
130.04401 8.0 8
133.06186 5.0 5
135.03928 18.0 18
135.04559 21.0 21
136.04605 45.0 45
136.05276 199.0 199
137.06023 489.0 489
137.1545 6.0 6
138.06059 39.0 39
144.0657 8.0 8
146.02878 8.0 8
146.03661 11.0 11
146.04559 7.0 7
147.04102 96.0 96
148.05403 6.0 6
149.06628 27.0 27
150.06566 6.0 6
151.07826 10.0 10
159.04509 21.0 21
160.04636 19.0 19
160.05325 24.0 24
161.06047 185.0 185
162.03542 5.0 5
162.06267 121.0 121
162.07069 57.0 57
162.09053 7.0 7
163.0658 18.0 18
163.0748 7.0 7
163.20724 8.0 8
171.04832 8.0 8
173.06371 11.0 11
174.06973 7.0 7
175.07547 14.0 14
176.04788 32.0 32
176.07417 7.0 7
176.08253 7.0 7
187.08263 6.0 6
191.07034 7.0 7
204.03308 6.0 6
204.04407 22.0 22
205.04462 18.0 18
205.05447 25.0 25
206.04776 11.0 11
206.0582 19.0 19
209.07521 16.0 16
209.09203 9.0 9
210.08922 11.0 11
219.07245 13.0 13
221.07318 11.0 11
221.09067 18.0 18
240.08502 6.0 6
253.10713 7.0 7
255.12169 8.0 8
267.09683 9.0 9
268.11472 8.0 8
281.10825 12.0 12
283.09766 36.0 36
284.09256 6.0 6
296.13803 7.0 7
298.10657 5.0 5
298.155 5.0 5
299.1304 6.0 6
312.13962 9.0 9
313.14316 14.0 14
314.13144 6.0 6
342.11533 29.0 29
342.61359 5.0 5
343.12753 7.0 7
344.10507 7.0 7
//