MassBank Record: MSBNK-RIKEN-PR304004
ACCESSION: MSBNK-RIKEN-PR304004
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: splash10-0079-1910000000-d0541c5cca4764f6012c
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
65.03817 5.0 5
66.04935 17.0 17
77.03975 16.0 16
79.04996 5.0 5
79.05608 6.0 6
80.05331 5.0 5
81.06814 5.0 5
89.03723 6.0 6
89.04239 6.0 6
91.04821 11.0 11
91.05372 18.0 18
91.0618 5.0 5
93.69841 9.0 9
94.04202 240.0 240
95.04301 11.0 11
95.04877 12.0 12
103.03135 7.0 7
103.05179 53.0 53
103.05836 39.0 39
104.05876 14.0 14
105.03577 7.0 7
107.05123 11.0 11
109.06667 6.0 6
115.06171 5.0 5
117.06954 9.0 9
118.0387 6.0 6
119.04937 6.0 6
122.03585 557.0 556
122.07 8.0 8
122.3609 6.0 6
122.79423 6.0 6
123.03128 5.0 5
123.04047 27.0 27
127.05694 13.0 13
128.06009 11.0 11
129.06575 25.0 25
129.073 12.0 12
130.06821 6.0 6
130.07887 6.0 6
131.04234 32.0 32
131.04961 59.0 59
131.09706 5.0 5
132.05125 14.0 14
132.05943 5.0 5
134.03757 18.0 18
135.0443 19.0 19
135.05055 7.0 7
137.0388 21.0 21
137.05881 1000.0 999
137.38898 6.0 6
138.01865 6.0 6
138.06311 75.0 75
139.05272 17.0 17
139.06339 10.0 10
145.05811 12.0 12
146.02847 18.0 18
146.04706 8.0 8
148.04572 7.0 7
149.05898 11.0 11
151.07639 5.0 5
157.05534 5.0 5
157.0631 6.0 6
160.04974 44.0 44
161.05363 12.0 12
161.06346 10.0 10
163.03735 6.0 6
168.08812 6.0 6
177.41071 7.0 7
178.07341 5.0 5
179.02899 6.0 6
179.08876 5.0 5
189.06938 11.0 11
190.06531 6.0 6
190.08057 6.0 6
191.0779 13.0 13
194.06624 6.0 6
194.09219 6.0 6
201.06586 19.0 19
201.80788 5.0 5
202.0636 10.0 10
202.07376 32.0 32
202.08301 29.0 29
203.02113 6.0 6
203.08362 32.0 32
219.0813 52.0 52
220.08844 12.0 12
221.09891 8.0 8
231.07806 29.0 29
247.06244 6.0 6
247.07787 14.0 14
247.08476 6.0 6
248.08278 10.0 10
261.0614 7.0 7
263.07968 7.0 7
289.06616 6.0 6
307.67758 5.0 5
//