MassBank Record: MSBNK-RIKEN-PR306627
ACCESSION: MSBNK-RIKEN-PR306627
RECORD_TITLE: isorhamnetin-3-O-glucoside; 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$NAME: isorhamnetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C22H22O12
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: INCHIKEY
CQLRUIIRRZYHHS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.377133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 477.10384964783
PK$SPLASH: splash10-03ki-0096000000-1809df6a94df08fdec2c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107.0141 5.0 5
151.00255 41.0 41
153.01701 7.0 7
163.00449 9.0 9
165.01967 6.0 6
177.05418 7.0 7
189.00955 6.0 6
199.04028 12.0 12
204.04472 14.0 14
205.05042 11.0 11
206.02133 5.0 5
215.03146 7.0 7
215.03961 9.0 9
227.03534 6.0 6
229.07385 5.0 5
242.01305 9.0 9
242.02524 14.0 14
243.02773 394.0 394
244.03442 39.0 39
245.03845 6.0 6
254.05023 5.0 5
255.02899 6.0 6
257.04266 138.0 138
258.04849 28.0 28
270.01465 32.0 32
270.02765 14.0 14
271.02335 510.0 509
271.05164 6.0 6
272.02579 43.0 43
273.0304 21.0 21
285.03833 389.0 389
285.0694 7.0 7
286.04468 275.0 275
287.04956 35.0 35
287.07123 9.0 9
294.05032 6.0 6
299.01706 181.0 181
300.0246 111.0 111
301.02692 6.0 6
301.03497 17.0 17
314.04153 1000.0 999
315.03787 104.0 104
315.04703 208.0 208
316.04926 53.0 53
317.0611 7.0 7
329.06964 6.0 6
357.06268 7.0 7
477.10641 42.0 42
//