MassBank Record: MSBNK-RIKEN-PR303889
ACCESSION: MSBNK-RIKEN-PR303889
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-0431900000-d8c0862b7a7989fc71d8
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
97.04353 13.0 13
111.04367 23.0 23
113.02506 10.0 10
121.06479 17.0 17
123.0435 41.0 41
131.04884 35.0 35
135.04308 44.0 44
135.0502 15.0 15
137.0464 26.0 26
137.05965 391.0 391
138.06212 51.0 51
147.05113 12.0 12
148.99886 11.0 11
149.0125 13.0 13
149.02074 28.0 28
149.02971 25.0 25
149.05382 28.0 28
150.06853 11.0 11
152.99994 29.0 29
153.0152 283.0 283
153.02298 224.0 224
154.02461 32.0 32
155.03278 13.0 13
157.02657 13.0 13
161.06601 22.0 22
165.01859 12.0 12
165.07106 10.0 10
166.05212 15.0 15
167.03345 88.0 88
167.08253 13.0 13
168.03409 12.0 12
168.0504 12.0 12
175.04517 13.0 13
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183.0787 10.0 10
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192.03862 15.0 15
193.0656 10.0 10
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195.02837 139.0 139
195.07991 31.0 31
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202.08195 12.0 12
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204.03511 11.0 11
209.05997 41.0 41
210.05429 14.0 14
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221.04951 12.0 12
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//
system version 2.2.8-SNAPSHOT