MassBank Record: MSBNK-RIKEN-PR308772
ACCESSION: MSBNK-RIKEN-PR308772
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: Annotation level-1
CH$NAME: Quercetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C20H18O11
CH$EXACT_MASS: 434.353
CH$SMILES: OC1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C1O
CH$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 +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$CHROMATOGRAPHY: RETENTION_TIME 4.16
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.07763
PK$SPLASH: splash10-0udi-0159400000-ae2b9ab98a78635faaaa
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
65.00023 19.0 3
82.43671 27.0 5
108.64476 24.0 4
109.03091 21.0 4
110.18519 22.0 4
115.20244 20.0 3
121.02769 68.0 12
125.02072 19.0 3
129.5032 21.0 4
132.01636 26.0 4
148.01778 20.0 3
149.02226 20.0 3
151.00174 399.0 68
151.03899 29.0 5
152.0079 52.0 9
157.07126 28.0 5
158.07169 42.0 7
159.03926 36.0 6
163.00172 109.0 19
163.03882 20.0 3
164.01782 72.0 12
165.03 26.0 4
171.04716 33.0 6
172.05473 18.0 3
174.03358 20.0 3
176.0417 18.0 3
178.99725 390.0 67
180.01059 25.0 4
181.12767 18.0 3
183.03009 25.0 4
183.04323 45.0 8
184.05121 19.0 3
187.03358 44.0 8
189.40854 33.0 6
191.99648 37.0 6
192.01071 21.0 4
193.01674 21.0 4
198.03181 28.0 5
199.03488 90.0 15
199.05052 22.0 4
203.03662 49.0 8
205.33141 26.0 4
211.03746 91.0 16
212.04401 20.0 3
213.05597 19.0 3
214.02753 40.0 7
214.03659 23.0 4
215.02197 19.0 3
215.03552 20.0 3
224.91295 23.0 4
225.02104 28.0 5
226.02872 110.0 19
226.04172 24.0 4
227.035 36.0 6
228.04152 26.0 4
229.00844 28.0 5
229.04495 36.0 6
229.05556 26.0 4
230.01648 20.0 3
236.03056 20.0 3
239.03476 23.0 4
241.02097 44.0 8
242.02313 99.0 17
243.01828 152.0 26
243.02904 227.0 39
243.04265 28.0 5
244.02383 65.0 11
244.03693 20.0 3
245.04851 44.0 8
253.55765 25.0 4
254.01772 74.0 13
255.02968 1017.0 174
256.03299 280.0 48
257.03592 31.0 5
266.01343 20.0 3
266.03058 54.0 9
268.03436 24.0 4
270.01617 145.0 25
270.02917 22.0 4
271.02313 2458.0 420
272.02789 338.0 58
272.04077 171.0 29
273.02112 20.0 3
273.02972 21.0 4
273.04672 21.0 4
273.49203 33.0 6
274.03683 52.0 9
283.017 78.0 13
283.02826 52.0 9
298.00839 64.0 11
298.01889 54.0 9
299.0148 194.0 33
299.99323 20.0 3
300.02664 5850.0 999
300.96567 20.0 3
301.0329 4035.0 689
302.02573 88.0 15
302.04361 568.0 97
303.0282 52.0 9
303.04419 200.0 34
307.7269 20.0 3
311.88895 28.0 5
312.10519 18.0 3
323.02234 27.0 5
327.05389 21.0 4
337.04953 19.0 3
341.90381 26.0 4
343.04419 51.0 9
344.04584 21.0 4
355.04501 21.0 4
368.1947 18.0 3
373.04575 20.0 3
404.06198 37.0 6
415.06964 20.0 3
431.03867 22.0 4
431.05762 220.0 38
432.05252 81.0 14
432.06689 317.0 54
433.07669 4366.0 746
433.23697 29.0 5
//