MassBank Record: MSBNK-RIKEN-PR310440
ACCESSION: MSBNK-RIKEN-PR310440
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: Annotation level-1
CH$NAME: Matairesinol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C20H22O6
CH$EXACT_MASS: 358.39
CH$SMILES: COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O
CH$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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.96
AC$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$FOCUSED_ION: PRECURSOR_M/Z 359.14891
PK$SPLASH: splash10-000i-0924000000-991da4b3f2eea648c32d
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
81.07104 56.0 7
90.43712 24.0 3
91.0528 49.0 6
94.04145 45.0 5
97.02863 28.0 3
101.63081 22.0 3
103.0536 100.0 12
103.05822 32.0 4
104.05888 28.0 3
106.15543 20.0 2
107.05238 32.0 4
109.05608 17.0 2
114.1049 20.0 2
119.04596 20.0 2
120.01706 24.0 3
121.06488 49.0 6
121.97571 28.0 3
122.03738 286.0 35
123.03862 45.0 5
124.04618 24.0 3
124.40643 26.0 3
128.05969 31.0 4
129.06992 25.0 3
131.04958 507.0 62
132.05136 99.0 12
136.05452 18.0 2
136.91919 21.0 3
136.97897 17.0 2
137.02617 44.0 5
137.03365 17.0 2
137.05949 8178.0 999
137.36655 26.0 3
138.06201 677.0 83
138.07111 108.0 13
139.05849 21.0 3
139.06454 24.0 3
139.07385 25.0 3
139.43271 17.0 2
141.0322 20.0 2
142.6631 18.0 2
145.04553 24.0 3
145.06262 137.0 17
146.03493 18.0 2
147.04085 91.0 11
148.0473 77.0 9
149.05942 96.0 12
151.04427 84.0 10
151.07567 37.0 5
152.07861 20.0 2
157.05717 26.0 3
157.06543 67.0 8
157.07751 20.0 2
161.05214 28.0 3
161.05775 57.0 7
162.17622 26.0 3
163.05995 44.0 5
163.07292 705.0 86
163.08372 103.0 13
164.0818 91.0 11
165.03333 18.0 2
165.05284 110.0 13
165.08253 41.0 5
167.04851 24.0 3
167.0696 17.0 2
173.05774 23.0 3
174.03978 22.0 3
174.06718 20.0 2
175.07649 78.0 10
175.08386 71.0 9
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177.03139 26.0 3
177.05241 111.0 14
177.06065 65.0 8
178.0587 71.0 9
178.07005 27.0 3
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185.56674 33.0 4
189.07213 20.0 2
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194.06447 18.0 2
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202.07939 50.0 6
203.08194 135.0 16
203.09354 78.0 10
204.06496 32.0 4
204.093 19.0 2
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221.10161 18.0 2
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223.11426 35.0 4
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249.0892 19.0 2
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256.06079 18.0 2
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259.0661 57.0 7
259.07397 139.0 17
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260.09174 38.0 5
262.10132 18.0 2
263.06573 24.0 3
263.10022 128.0 16
263.11005 150.0 18
264.10834 85.0 10
264.12036 33.0 4
268.61044 20.0 2
271.07568 20.0 2
276.06815 59.0 7
276.07935 18.0 2
278.09454 35.0 4
281.11792 34.0 4
281.12997 18.0 2
282.11639 17.0 2
282.12576 21.0 3
290.09317 34.0 4
291.10153 657.0 80
292.0899 57.0 7
292.1087 164.0 20
292.69571 24.0 3
293.10748 58.0 7
293.12567 28.0 3
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297.14026 47.0 6
305.11203 210.0 26
305.1387 87.0 11
306.12164 86.0 11
307.09418 24.0 3
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308.10828 20.0 2
310.11911 20.0 2
310.13263 23.0 3
311.11545 28.0 3
321.11929 17.0 2
323.13028 686.0 84
323.15604 26.0 3
324.11612 22.0 3
324.13461 132.0 16
325.1322 52.0 6
333.50064 22.0 3
341.09479 67.0 8
341.1405 2255.0 275
341.16843 32.0 4
341.33154 27.0 3
342.12708 80.0 10
342.14551 549.0 67
342.8454 17.0 2
343.15265 42.0 5
344.14252 21.0 3
354.24756 18.0 2
358.1123 20.0 2
358.14169 342.0 42
358.17261 21.0 3
359.11029 42.0 5
359.15158 2353.0 287
//