MassBank Record: MSBNK-RIKEN-PR306745
ACCESSION: MSBNK-RIKEN-PR306745
RECORD_TITLE: isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside); 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$NAME: isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C28H32O17
CH$EXACT_MASS: 640.547
CH$SMILES: COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
CH$LINK: INCHIKEY
VKVBSQRURLRCHO-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.229367
AC$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$FOCUSED_ION: PRECURSOR_M/Z 639.1566731
PK$SPLASH: splash10-03di-0179000000-ecc89e869b9382ac0722
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
121.99345 6.0 6
124.15639 11.0 11
137.03188 10.0 10
142.41136 7.0 7
144.13014 12.0 12
148.01695 18.0 18
149.9987 13.0 13
151.0006 42.0 42
151.00679 16.0 16
154.01472 6.0 6
155.67709 8.0 8
163.00276 6.0 6
165.01909 9.0 9
173.56506 6.0 6
179.09935 5.0 5
183.0414 6.0 6
184.05487 12.0 12
187.02985 8.0 8
187.03674 7.0 7
193.43581 8.0 8
197.43529 5.0 5
199.0493 9.0 9
205.05174 9.0 9
211.03746 8.0 8
214.03122 16.0 16
226.02069 7.0 7
226.03444 7.0 7
227.03471 8.0 8
241.01151 10.0 10
241.0238 5.0 5
242.0164 48.0 48
242.02707 34.0 34
242.03426 21.0 21
243.02881 67.0 67
244.02901 18.0 18
244.03598 6.0 6
248.86565 6.0 6
250.455 6.0 6
252.04248 7.0 7
254.00928 7.0 7
255.01927 21.0 21
255.03012 14.0 14
257.03143 6.0 6
257.04233 18.0 18
270.01495 357.0 357
270.03583 15.0 15
271.01874 126.0 126
271.05417 6.0 6
272.02005 36.0 36
273.03732 8.0 8
274.03378 6.0 6
278.43243 8.0 8
280.078 6.0 6
280.12494 6.0 6
283.02277 13.0 13
283.05423 6.0 6
284.03094 10.0 10
285.03928 179.0 179
286.04028 24.0 24
286.05911 20.0 20
286.38913 9.0 9
287.05859 6.0 6
294.03973 16.0 16
295.97388 6.0 6
298.00131 41.0 41
298.01382 49.0 49
298.04575 7.0 7
298.99771 21.0 21
299.0192 138.0 138
300.00986 30.0 30
300.02621 330.0 330
300.0643 6.0 6
300.79959 8.0 8
301.02621 53.0 53
302.03867 8.0 8
302.06729 6.0 6
310.05423 7.0 7
312.01889 5.0 5
313.03302 1000.0 999
314.03107 111.0 111
314.05008 48.0 48
315.0163 8.0 8
315.04156 121.0 121
315.06293 31.0 31
316.04645 18.0 18
316.07022 12.0 12
317.06033 13.0 13
317.55307 6.0 6
327.0416 21.0 21
461.06863 7.0 7
462.07547 6.0 6
//