MassBank Record: MSBNK-RIKEN-PR307966
ACCESSION: MSBNK-RIKEN-PR307966
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-3910000000-62d28603f41fbcd8780c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
55.01276 7.0 7
55.0184 11.0 11
71.01411 5.0 5
83.0116 1000.0 999
84.01395 45.0 45
85.01627 31.0 31
85.0224 7.0 7
85.02741 7.0 7
93.035 15.0 15
95.04978 6.0 6
118.07021 5.0 5
119.05022 5.0 5
121.02762 270.0 270
121.56721 7.0 7
122.02229 7.0 7
122.03469 824.0 823
123.04173 210.0 210
124.04209 17.0 17
124.04919 22.0 22
129.03258 12.0 12
135.045 18.0 18
136.05078 239.0 239
137.0587 499.0 499
138.06197 19.0 19
145.02603 14.0 14
145.06467 7.0 7
146.03542 22.0 22
147.04298 212.0 212
147.05911 7.0 7
148.04437 11.0 11
149.05933 20.0 20
150.06578 19.0 19
151.06523 8.0 8
151.07675 22.0 22
153.49023 6.0 6
157.08905 7.0 7
159.04692 9.0 9
160.05119 5.0 5
161.02826 11.0 11
161.06056 102.0 102
162.06468 164.0 164
163.06854 31.0 31
165.08839 6.0 6
173.05844 18.0 18
175.0732 12.0 12
176.04305 7.0 7
176.05449 17.0 17
187.04321 6.0 6
188.04837 8.0 8
191.06715 6.0 6
192.07434 7.0 7
203.06367 6.0 6
204.02858 5.0 5
204.03958 5.0 5
205.04498 61.0 61
206.05373 28.0 28
209.08551 30.0 30
210.07587 6.0 6
219.06752 7.0 7
220.06918 6.0 6
221.07874 25.0 25
222.08148 5.0 5
225.04567 6.0 6
229.04152 7.0 7
232.05096 6.0 6
233.04459 7.0 7
240.07065 5.0 5
241.04251 8.0 8
248.07281 5.0 5
260.08359 6.0 6
262.1369 5.0 5
265.08606 9.0 9
266.0871 10.0 10
266.10431 7.0 7
269.0864 6.0 6
270.11868 9.0 9
280.10245 5.0 5
282.11621 6.0 6
283.09628 11.0 11
291.22968 6.0 6
295.12952 5.0 5
297.10553 13.0 13
297.11627 13.0 13
298.1142 6.0 6
298.12466 5.0 5
312.12787 7.0 7
313.09509 5.0 5
313.1413 21.0 21
322.02499 7.0 7
342.10922 32.0 32
342.90533 9.0 9
343.10263 6.0 6
//