MassBank Record: MSBNK-RIKEN-PR303896
ACCESSION: MSBNK-RIKEN-PR303896
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: splash10-0udr-0950000000-e4e06d80b340acc8bf2a
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
65.03852 28.0 28
67.01631 29.0 29
68.9983 46.0 46
93.03122 91.0 91
93.03982 19.0 19
103.04993 24.0 24
109.02738 38.0 38
109.07076 25.0 25
110.02753 19.0 19
111.04482 34.0 34
111.04948 76.0 76
115.05115 20.0 20
119.04871 49.0 49
119.05709 20.0 20
121.0285 108.0 108
121.03601 53.0 53
121.04316 29.0 29
122.03382 73.0 73
122.04762 97.0 97
123.03413 20.0 20
123.04714 19.0 19
124.05478 26.0 26
130.0442 19.0 19
131.04501 25.0 25
131.05418 22.0 22
133.30467 27.0 27
135.04482 42.0 42
137.05862 724.0 723
138.02963 19.0 19
138.06335 46.0 46
139.02673 24.0 24
139.03827 125.0 125
139.06 31.0 31
141.07561 22.0 22
143.04984 27.0 27
143.07869 24.0 24
145.02553 21.0 21
146.03038 28.0 28
147.03537 20.0 20
147.04103 21.0 21
147.05165 30.0 30
149.02531 377.0 377
150.06784 66.0 66
151.03842 29.0 29
152.0556 21.0 21
152.06859 44.0 44
153.01755 1000.0 999
153.07185 40.0 40
153.37326 19.0 19
154.02342 26.0 26
154.02971 19.0 19
159.03545 34.0 34
159.05072 19.0 19
159.08192 38.0 38
161.05513 63.0 63
163.03371 24.0 24
164.3983 43.0 43
165.0602 19.0 19
165.07349 90.0 90
166.06679 20.0 20
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168.08153 25.0 25
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170.0667 22.0 22
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183.03951 24.0 24
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195.02307 102.0 102
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195.07849 48.0 48
195.08553 18.0 18
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222.06874 65.0 65
223.06866 69.0 69
224.07111 22.0 22
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226.06631 28.0 28
227.06456 21.0 21
227.07506 88.0 88
227.79349 20.0 20
228.07671 22.0 22
229.04205 43.0 43
229.0535 90.0 90
229.0853 19.0 19
233.07632 38.0 38
234.0271 20.0 20
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236.02687 29.0 29
236.0542 35.0 35
236.07062 35.0 35
237.05087 65.0 65
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238.04822 29.0 29
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240.07307 21.0 21
241.05301 46.0 46
241.06816 29.0 29
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242.07138 19.0 19
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250.06935 56.0 56
250.46312 20.0 20
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251.07722 62.0 62
252.07021 20.0 20
253.04509 22.0 22
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254.06319 22.0 22
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257.0383 43.0 43
258.07474 31.0 31
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260.073 20.0 20
261.05182 19.0 19
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273.10309 21.0 21
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278.06622 29.0 29
280.07632 82.0 82
281.04541 20.0 20
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284.05606 19.0 19
284.0802 19.0 19
287.07162 28.0 28
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293.1116 21.0 21
295.04343 31.0 31
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300.05026 21.0 21
301.08075 130.0 130
305.08542 44.0 44
307.08218 33.0 33
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356.23111 19.0 19
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359.08875 27.0 27
359.12949 21.0 21
375.09402 19.0 19
386.94989 20.0 20
395.0672 29.0 29
403.08484 20.0 20
//
system version 2.2.8-SNAPSHOT