MassBank Record: MSBNK-RIKEN-PR306647
ACCESSION: MSBNK-RIKEN-PR306647
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: splash10-03dr-0096000000-d3127c09673bc8982e70
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
107.01319 8.0 8
150.9982 5.0 5
151.00842 20.0 20
153.01945 7.0 7
165.01131 5.0 5
178.99777 18.0 18
189.01646 7.0 7
204.04164 8.0 8
242.02069 17.0 17
243.02858 435.0 435
244.03545 48.0 48
255.02081 10.0 10
257.04379 159.0 159
258.04645 32.0 32
259.05823 5.0 5
270.01678 31.0 31
271.02408 490.0 490
272.02887 90.0 90
273.02557 13.0 13
285.03961 446.0 446
286.04492 210.0 210
287.04523 28.0 28
287.05679 9.0 9
288.05273 10.0 10
299.01947 137.0 137
299.04807 19.0 19
300.02228 92.0 92
300.03668 28.0 28
301.02954 29.0 29
314.0419 1000.0 999
314.078 6.0 6
315.0473 352.0 352
316.04602 31.0 31
316.05701 13.0 13
357.05197 10.0 10
477.09784 37.0 37
//