MassBank Record: MSBNK-RIKEN-PR303906
ACCESSION: MSBNK-RIKEN-PR303906
RECORD_TITLE: Silychrystin; 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$NAME: Silychrystin
CH$COMPOUND_CLASS: 2-arylbenzofuran flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.441
CH$SMILES: COC1=C(O)C=CC(=C1)[C@@H]1OC2=C(C=C(C=C2O)[C@H]2OC3=CC(O)=CC(O)=C3C(=O)[C@@H]2O)[C@H]1CO
CH$IUPAC: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
CH$LINK: INCHIKEY
BMLIIPOXVWESJG-LMBCONBSSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.95995
AC$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$FOCUSED_ION: PRECURSOR_M/Z 483.1285734
PK$SPLASH: splash10-0uds-0951000000-ae722f8fb401d53b9ca5
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
65.036 50.0 50
66.03739 35.0 35
68.99817 25.0 25
81.03441 24.0 24
89.18357 28.0 28
91.04797 26.0 26
91.05702 26.0 26
93.02778 33.0 33
94.04104 31.0 31
97.02968 24.0 24
105.03927 30.0 30
107.0428 25.0 25
108.021 33.0 33
109.03381 30.0 30
111.04111 52.0 52
112.04462 26.0 26
112.11943 25.0 25
113.05083 30.0 30
115.05464 28.0 28
117.03815 24.0 24
118.04984 28.0 28
119.04291 67.0 67
119.04958 55.0 55
119.47239 24.0 24
120.0098 24.0 24
121.0275 339.0 339
122.03415 87.0 87
124.05693 26.0 26
127.05133 22.0 22
128.06473 26.0 26
131.04948 55.0 55
135.03815 28.0 28
137.05957 705.0 704
137.07283 42.0 42
138.06068 45.0 45
139.03674 101.0 101
141.03537 31.0 31
143.05333 47.0 47
145.02707 24.0 24
146.03296 29.0 29
147.04579 161.0 161
148.02014 22.0 22
148.04413 69.0 69
149.01678 50.0 50
149.02606 250.0 250
150.02211 45.0 45
150.03232 66.0 66
152.05806 76.0 76
153.00563 64.0 64
153.019 1000.0 999
153.04861 26.0 26
153.05692 34.0 34
153.07063 87.0 87
154.02011 26.0 26
154.06805 25.0 25
155.04312 24.0 24
155.08086 22.0 22
157.06712 96.0 96
161.02692 34.0 34
161.05968 35.0 35
163.03627 50.0 50
164.0603 58.0 58
165.06886 309.0 309
165.08105 63.0 63
166.08432 22.0 22
167.04022 51.0 51
167.04826 31.0 31
167.08124 62.0 62
169.05743 54.0 54
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175.04044 45.0 45
175.07767 24.0 24
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178.05563 31.0 31
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181.07016 76.0 76
181.0788 37.0 37
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183.06393 35.0 35
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184.04549 28.0 28
185.05698 31.0 31
188.0114 28.0 28
189.05649 46.0 46
189.07361 25.0 25
190.07588 31.0 31
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195.01866 54.0 54
195.03265 64.0 64
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195.09433 34.0 34
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201.05 26.0 26
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206.06891 56.0 56
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210.05992 64.0 64
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211.06967 111.0 111
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213.06027 143.0 143
213.08937 25.0 25
218.07362 30.0 30
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220.04541 22.0 22
221.05354 24.0 24
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221.0984 26.0 26
222.05309 26.0 26
222.06873 33.0 33
223.07631 72.0 72
223.13744 26.0 26
225.05208 26.0 26
225.09082 41.0 41
226.07066 26.0 26
227.03886 30.0 30
227.06401 22.0 22
228.04149 56.0 56
228.05875 24.0 24
229.0502 178.0 178
231.04033 22.0 22
231.07861 28.0 28
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235.078 63.0 63
236.0392 26.0 26
237.05658 212.0 212
237.08549 41.0 41
238.05571 106.0 106
238.06912 104.0 104
239.07797 28.0 28
240.08206 22.0 22
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242.04666 26.0 26
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245.0903 29.0 29
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247.06583 45.0 45
247.07953 22.0 22
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250.05975 75.0 75
250.0777 26.0 26
251.06694 84.0 84
252.0695 37.0 37
253.03882 28.0 28
253.08679 59.0 59
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255.06784 30.0 30
257.05255 45.0 45
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262.07297 30.0 30
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267.0463 22.0 22
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269.04324 22.0 22
272.0722 22.0 22
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274.08441 26.0 26
276.08194 31.0 31
277.05835 26.0 26
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280.0722 22.0 22
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281.06619 25.0 25
282.06586 22.0 22
282.09982 31.0 31
283.07346 62.0 62
284.08298 31.0 31
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285.08527 35.0 35
286.0704 30.0 30
287.04318 22.0 22
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297.05746 28.0 28
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304.07321 33.0 33
307.10425 24.0 24
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313.0791 56.0 56
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343.06213 37.0 37
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356.07626 33.0 33
360.10287 24.0 24
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379.12268 47.0 47
383.04916 22.0 22
383.32581 22.0 22
387.03421 33.0 33
387.07306 22.0 22
401.0705 35.0 35
//
system version 2.2.8-SNAPSHOT