MassBank Record: MSBNK-RIKEN-PR309240
ACCESSION: MSBNK-RIKEN-PR309240
RECORD_TITLE: Quercetin-3-O-vicianoside; 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$NAME: Quercetin-3-O-vicianoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C26H28O16
CH$EXACT_MASS: 596.494
CH$SMILES: OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2
CH$LINK: INCHIKEY
YNMFDPCLPIMRFD-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.13046
PK$SPLASH: splash10-0f6t-0028090000-7f1851058685d04e4246
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
108.01897 25.0 3
125.02704 21.0 2
139.56839 35.0 4
148.01913 29.0 3
150.99986 172.0 20
162.99979 25.0 3
169.12447 26.0 3
172.02008 20.0 2
178.99449 130.0 15
179.00195 108.0 12
192.00902 22.0 3
195.04733 24.0 3
200.03831 20.0 2
209.00089 27.0 3
214.59735 23.0 3
215.82985 20.0 2
216.03661 22.0 3
217.01357 69.0 8
220.05846 18.0 2
227.03403 74.0 8
229.01187 28.0 3
229.03807 25.0 3
229.05232 49.0 6
229.47745 27.0 3
239.03458 36.0 4
242.02231 18.0 2
243.01923 63.0 7
243.02943 25.0 3
245.04451 21.0 2
247.05116 18.0 2
254.01581 32.0 4
255.0209 138.0 16
255.0278 230.0 26
255.05676 31.0 4
255.07747 29.0 3
256.02979 43.0 5
256.04074 30.0 3
256.05621 21.0 2
257.04608 20.0 2
258.04889 19.0 2
259.05972 22.0 3
270.0246 30.0 3
271.0213 823.0 94
272.02783 144.0 17
273.0311 20.0 2
274.03241 18.0 2
283.02582 20.0 2
284.02975 18.0 2
293.08026 25.0 3
296.02872 25.0 3
298.01544 30.0 3
299.0094 164.0 19
299.02951 52.0 6
299.05936 25.0 3
299.96255 23.0 3
300.02457 4419.0 507
301.03201 2995.0 344
302.03592 583.0 67
302.07904 18.0 2
303.03952 72.0 8
311.01318 37.0 4
313.94122 18.0 2
317.90958 18.0 2
322.98349 20.0 2
343.02847 23.0 3
343.0444 28.0 3
344.04898 34.0 4
351.16223 18.0 2
368.24533 26.0 3
372.17346 23.0 3
387.92636 19.0 2
411.91092 20.0 2
412.58084 45.0 5
419.13425 34.0 4
426.6153 33.0 4
445.39758 27.0 3
461.03528 26.0 3
471.10822 22.0 3
593.10077 163.0 19
594.11676 82.0 9
595.12854 8704.0 999
595.216 39.0 4
//