MassBank Record: MSBNK-RIKEN-PR306803
ACCESSION: MSBNK-RIKEN-PR306803
RECORD_TITLE: Quercetin-3-O-xyloside; 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$NAME: Quercetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C20H18O11
CH$EXACT_MASS: 434.353
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
CH$LINK: INCHIKEY
PZZRDJXEMZMZFD-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 4.164767
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.07763494783
PK$SPLASH: splash10-00di-0590000000-f7e70c3badc7c3bc357b
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
64.59586 9.0 9
65.00317 29.0 29
78.01382 14.0 14
79.01569 11.0 11
92.99467 8.0 8
95.64828 9.0 9
103.05802 10.0 10
107.01273 132.0 132
108.0211 73.0 73
109.02311 15.0 15
109.03072 27.0 27
117.03491 8.0 8
119.0059 8.0 8
119.01208 21.0 21
119.55064 12.0 12
121.02219 23.0 23
121.02951 79.0 79
123.01613 10.0 10
127.0513 12.0 12
132.01201 11.0 11
133.02692 10.0 10
133.0323 8.0 8
133.05952 11.0 11
135.00714 50.0 50
139.05444 7.0 7
142.01526 8.0 8
142.04579 9.0 9
143.05153 41.0 41
144.0517 14.0 14
145.03204 34.0 34
146.0387 10.0 10
147.0081 22.0 22
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151.0023 25.0 25
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152.01872 13.0 13
154.04485 7.0 7
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157.02431 19.0 19
158.03561 40.0 40
159.04521 50.0 50
160.00745 10.0 10
160.02032 23.0 23
162.99991 90.0 90
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165.02074 10.0 10
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167.55399 7.0 7
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171.0403 67.0 67
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245.05022 10.0 10
253.0052 8.0 8
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254.03394 9.0 9
255.02881 367.0 367
256.02313 44.0 44
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257.03537 8.0 8
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270.02954 10.0 10
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271.02472 1000.0 999
271.0459 28.0 28
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273.01263 15.0 15
273.03302 26.0 26
273.04691 16.0 16
274.03738 12.0 12
281.01355 9.0 9
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379.81625 7.0 7
//