MassBank Record: MSBNK-RIKEN-PR306748
ACCESSION: MSBNK-RIKEN-PR306748
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: splash10-05fu-0590000000-6a48f892c8c32512bcbc
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
63.02044 11.0 11
65.00323 10.0 10
79.01852 16.0 16
84.01505 8.0 8
88.99989 18.0 18
91.0175 13.0 13
93.03265 21.0 21
107.01273 104.0 104
108.00995 7.0 7
108.02018 160.0 160
109.02751 83.0 83
117.0265 8.0 8
119.00869 23.0 23
119.01529 18.0 18
120.01895 7.0 7
120.02859 7.0 7
121.02865 63.0 63
121.99803 7.0 7
123.00916 9.0 9
124.01898 26.0 26
127.06292 7.0 7
129.0305 12.0 12
131.05077 7.0 7
131.93575 8.0 8
132.01924 8.0 8
135.00737 43.0 43
135.05066 10.0 10
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139.05219 19.0 19
141.02628 8.0 8
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148.01688 90.0 90
149.01909 12.0 12
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154.03525 15.0 15
155.05281 37.0 37
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158.03471 18.0 18
158.04333 12.0 12
159.04263 84.0 84
161.01726 10.0 10
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230.01642 15.0 15
230.89723 10.0 10
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241.01462 140.0 140
242.01875 55.0 55
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242.22905 7.0 7
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243.02895 467.0 467
244.03165 90.0 90
244.30574 7.0 7
245.0352 10.0 10
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246.0441 14.0 14
255.0276 455.0 455
256.02676 51.0 51
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271.02463 1000.0 999
272.02676 102.0 102
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343.49319 7.0 7
376.23615 8.0 8
//