MassBank Record: MSBNK-RIKEN-PR306632
ACCESSION: MSBNK-RIKEN-PR306632
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: splash10-006x-0290000000-e38a02ff3f1db09b28f6
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
63.02068 7.0 7
75.79998 7.0 7
79.01838 6.0 6
83.01051 6.0 6
107.0108 7.0 7
107.01768 9.0 9
108.02208 7.0 7
109.02229 5.0 5
120.01928 6.0 6
121.83493 6.0 6
123.00299 14.0 14
124.01648 7.0 7
127.04356 5.0 5
130.04456 6.0 6
131.04843 14.0 14
133.02545 31.0 31
135.00325 14.0 14
139.0515 7.0 7
143.04718 69.0 69
145.01672 7.0 7
145.0287 6.0 6
146.03276 6.0 6
147.00594 13.0 13
147.03073 8.0 8
147.04762 6.0 6
151.00131 103.0 103
153.03717 15.0 15
154.03568 5.0 5
155.04416 6.0 6
157.02577 50.0 50
157.12752 9.0 9
159.04926 12.0 12
161.99979 8.0 8
162.99336 7.0 7
163.00122 9.0 9
164.01192 11.0 11
167.0473 8.0 8
169.02393 8.0 8
169.02962 15.0 15
170.0367 17.0 17
171.04082 75.0 75
172.01633 6.0 6
172.0408 16.0 16
173.02426 44.0 44
175.00192 6.0 6
175.03404 24.0 24
175.04539 12.0 12
176.03497 12.0 12
178.99477 6.0 6
181.02251 14.0 14
182.04118 20.0 20
182.17152 7.0 7
182.29375 6.0 6
183.03833 5.0 5
183.04977 10.0 10
185.02196 35.0 35
187.01228 9.0 9
187.03012 6.0 6
187.04054 50.0 50
188.00423 7.0 7
188.04384 14.0 14
189.01532 17.0 17
197.01614 22.0 22
197.02626 59.0 59
198.03162 33.0 33
198.38007 5.0 5
199.01039 7.0 7
199.02161 6.0 6
199.0388 299.0 299
200.00603 7.0 7
200.04593 68.0 68
201.01132 42.0 42
201.02065 80.0 80
202.0192 32.0 32
202.0358 5.0 5
203.02023 10.0 10
203.03345 41.0 41
203.056 7.0 7
204.91281 5.0 5
208.05629 5.0 5
209.18634 5.0 5
210.6591 8.0 8
211.03424 13.0 13
213.01271 7.0 7
213.03465 7.0 7
214.01723 22.0 22
214.02473 47.0 47
214.0381 7.0 7
214.20618 6.0 6
215.03543 263.0 263
216.03821 22.0 22
216.30054 9.0 9
217.03946 6.0 6
225.00822 15.0 15
225.02231 27.0 27
226.02684 88.0 88
226.99701 7.0 7
227.03331 266.0 266
227.99677 12.0 12
228.03439 19.0 19
229.0132 48.0 48
230.05533 7.0 7
231.07394 6.0 6
232.03305 5.0 5
241.01233 5.0 5
242.02008 691.0 690
242.75082 6.0 6
243.02873 1000.0 999
244.01505 12.0 12
244.0314 30.0 30
244.03844 55.0 55
244.28081 6.0 6
245.02991 14.0 14
245.04131 6.0 6
255.02351 32.0 32
255.03093 15.0 15
256.02826 9.0 9
256.04297 6.0 6
257.03934 57.0 57
257.05161 50.0 50
258.04294 19.0 19
258.06097 6.0 6
258.33838 6.0 6
259.05591 6.0 6
260.0451 7.0 7
270.01657 356.0 356
270.23145 6.0 6
271.0235 760.0 759
272.0274 160.0 160
273.02725 6.0 6
273.03989 6.0 6
273.60172 6.0 6
276.13455 5.0 5
281.75275 6.0 6
282.00735 6.0 6
283.02975 13.0 13
285.03802 154.0 154
285.05756 17.0 17
286.04959 11.0 11
299.00095 12.0 12
299.02371 65.0 65
300.02271 51.0 51
300.04276 9.0 9
300.88062 7.0 7
301.01459 5.0 5
301.02359 5.0 5
334.82904 8.0 8
//