ACCESSION: MSBNK-RIKEN-PR306546
RECORD_TITLE: Hesperetin-7-O-rutinoside; 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$NAME: Hesperidin
CH$NAME: Cirantin
CH$NAME: Hesperidoside
CH$NAME: (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Hesperetin 7-O-rutinoside
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.18977
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS
520-26-3
CH$LINK: CHEBI
28775
CH$LINK: CHEMSPIDER
10176
CH$LINK: COMPTOX
DTXSID9044328
CH$LINK: INCHIKEY
QUQPHWDTPGMPEX-QJBIFVCTSA-N
CH$LINK: KEGG
C09755
CH$LINK: KNAPSACK
C00000970
CH$LINK: NIKKAJI
J4.480F
CH$LINK: PUBCHEM
CID:10621
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 4.49465
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 609.18249394783
PK$SPLASH: splash10-0w29-0950000000-82336175863082873f8f
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
63.02004 10.0 10
65.00129 10.0 10
72.11457 11.0 11
72.99554 6.0 6
80.02829 8.0 8
83.01199 66.0 66
87.04114 8.0 8
103.01752 14.0 14
104.69366 6.0 6
107.00183 17.0 17
107.01202 84.0 84
108.01772 88.0 88
108.02361 35.0 35
109.02947 18.0 18
114.28681 8.0 8
115.0387 6.0 6
120.01748 8.0 8
121.02817 14.0 14
121.99827 9.0 9
124.01609 24.0 24
125.02349 115.0 115
126.02685 16.0 16
126.03172 8.0 8
131.03726 10.0 10
132.04185 10.0 10
133.0218 9.0 9
134.03606 294.0 294
135.03999 93.0 93
135.04622 45.0 45
136.01413 241.0 241
136.0392 13.0 13
136.06306 6.0 6
137.01758 69.0 69
137.02747 19.0 19
138.02267 11.0 11
138.61583 7.0 7
139.03888 7.0 7
148.01425 13.0 13
148.05058 7.0 7
149.02425 14.0 14
149.05728 56.0 56
150.03351 7.0 7
150.05727 8.0 8
151.0023 730.0 729
151.62709 7.0 7
152.00256 73.0 73
152.0134 37.0 37
153.00188 7.0 7
153.01064 16.0 16
157.065 6.0 6
158.03372 68.0 68
158.71283 20.0 20
159.03743 9.0 9
161.01588 10.0 10
161.02437 16.0 16
164.01036 1000.0 999
165.0081 34.0 34
165.01697 110.0 110
165.62253 8.0 8
165.74821 6.0 6
166.03032 10.0 10
169.88824 6.0 6
171.04749 6.0 6
172.0497 45.0 45
173.05267 39.0 39
173.06378 46.0 46
174.03235 261.0 261
174.96005 8.0 8
174.99553 25.0 25
175.00529 28.0 28
175.01436 7.0 7
175.03848 40.0 40
176.00745 29.0 29
176.0204 8.0 8
176.04329 33.0 33
177.01669 35.0 35
177.02585 15.0 15
178.03682 12.0 12
182.03261 8.0 8
183.04453 20.0 20
184.95534 6.0 6
185.02113 42.0 42
185.05548 7.0 7
185.8089 7.0 7
186.07524 12.0 12
187.03249 21.0 21
187.04594 16.0 16
188.01462 24.0 24
188.04266 42.0 42
188.49074 9.0 9
189.02524 16.0 16
189.04701 7.0 7
191.06894 16.0 16
192.79289 6.0 6
193.01042 19.0 19
195.04242 6.0 6
197.06532 6.0 6
198.03152 15.0 15
198.03979 13.0 13
199.03905 221.0 221
200.00443 8.0 8
200.04599 166.0 166
201.01935 242.0 242
201.05423 8.0 8
202.02461 81.0 81
202.03754 13.0 13
203.01183 11.0 11
203.02972 51.0 51
204.00342 6.0 6
206.02481 8.0 8
207.02557 7.0 7
209.06128 8.0 8
211.0788 7.0 7
213.05157 38.0 38
214.02368 7.0 7
214.06137 27.0 27
214.63918 7.0 7
215.03474 174.0 174
215.06793 40.0 40
215.07886 33.0 33
216.02246 6.0 6
216.03535 48.0 48
216.04308 27.0 27
217.04535 36.0 36
217.05724 35.0 35
218.03607 11.0 11
218.04727 17.0 17
218.06427 11.0 11
219.02939 11.0 11
219.07759 10.0 10
223.03648 7.0 7
223.0443 7.0 7
223.05888 6.0 6
224.04237 44.0 44
225.05142 21.0 21
225.06305 6.0 6
225.96062 6.0 6
226.06323 7.0 7
227.03561 72.0 72
228.07877 7.0 7
230.05588 26.0 26
233.08537 22.0 22
236.12396 7.0 7
237.06041 12.0 12
239.07849 7.0 7
240.02542 7.0 7
240.04314 61.0 61
241.04103 13.0 13
241.05334 58.0 58
242.05865 420.0 420
243.03073 22.0 22
243.05078 19.0 19
243.06201 20.0 20
244.02139 10.0 10
244.03197 7.0 7
244.04442 10.0 10
244.06934 6.0 6
254.06659 7.0 7
256.08987 15.0 15
257.06915 6.0 6
257.08194 48.0 48
258.04749 50.0 50
258.0574 77.0 77
258.08344 6.0 6
259.05991 42.0 42
259.09311 8.0 8
259.95502 6.0 6
263.89017 8.0 8
264.14618 6.0 6
268.03375 34.0 34
268.06183 8.0 8
269.05246 12.0 12
270.05908 7.0 7
275.03641 8.0 8
281.03076 8.0 8
281.0831 8.0 8
282.04062 11.0 11
282.05786 17.0 17
283.05615 22.0 22
283.06625 14.0 14
283.08649 7.0 7
285.03857 122.0 122
286.04718 247.0 247
286.32025 8.0 8
287.04938 62.0 62
288.04056 7.0 7
288.05411 15.0 15
299.0528 10.0 10
300.01797 6.0 6
300.0592 7.0 7
300.07263 7.0 7
301.06952 298.0 298
302.06406 13.0 13
302.07285 35.0 35
303.04724 8.0 8
303.07431 16.0 16
309.04111 26.0 26
310.03555 11.0 11
310.04782 12.0 12
318.15997 8.0 8
321.07837 7.0 7
327.04547 7.0 7
328.0491 9.0 9
360.81656 7.0 7
488.29266 7.0 7
513.69299 6.0 6
519.06592 7.0 7
//
