ACCESSION: MSBNK-RIKEN-PR306526
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$SPLASH: splash10-0ik9-0961000000-e1dbf7dd57e4a425243a
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
57.0321 10.0 10
64.87124 6.0 6
64.99923 8.0 8
65.00436 7.0 7
81.02993 7.0 7
83.0118 13.0 13
93.81087 7.0 7
94.00459 22.0 22
107.00912 48.0 48
108.01788 39.0 39
108.02267 16.0 16
109.02112 7.0 7
110.03438 11.0 11
120.01736 6.0 6
121.02496 6.0 6
124.01353 26.0 26
125.02271 81.0 81
130.0378 7.0 7
133.02678 14.0 14
134.03738 160.0 160
135.00598 9.0 9
135.03198 6.0 6
135.04192 50.0 50
136.01477 122.0 122
136.02882 6.0 6
137.01363 17.0 17
137.02388 6.0 6
138.02495 7.0 7
140.03699 6.0 6
140.29173 14.0 14
144.05063 6.0 6
148.05678 15.0 15
149.05777 29.0 29
150.02211 8.0 8
151.0029 417.0 417
152.00024 14.0 14
152.00592 49.0 49
158.03532 79.0 79
159.05035 7.0 7
160.02148 9.0 9
160.0423 9.0 9
161.02408 6.0 6
162.03235 10.0 10
162.99232 8.0 8
163.01302 9.0 9
164.01004 1000.0 999
165.01085 69.0 69
166.01433 6.0 6
166.02203 18.0 18
170.81599 8.0 8
171.04811 18.0 18
172.04787 6.0 6
172.05347 12.0 12
173.01662 9.0 9
173.06177 51.0 51
174.03157 284.0 284
175.00169 81.0 81
175.01752 17.0 17
175.03391 12.0 12
175.04105 6.0 6
176.0071 8.0 8
176.01955 10.0 10
176.03575 35.0 35
176.04778 19.0 19
177.01437 22.0 22
177.02466 14.0 14
178.01857 9.0 9
179.03514 9.0 9
181.21645 10.0 10
181.86581 6.0 6
185.01802 15.0 15
185.02733 24.0 24
186.06923 17.0 17
187.03954 19.0 19
188.00967 6.0 6
188.04131 43.0 43
188.05348 18.0 18
190.02643 15.0 15
190.05859 6.0 6
191.06674 30.0 30
192.00426 7.0 7
192.08023 6.0 6
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193.01968 6.0 6
194.01941 8.0 8
196.06226 12.0 12
197.05296 7.0 7
198.03041 38.0 38
198.46452 13.0 13
199.02655 35.0 35
199.03961 155.0 155
199.07001 6.0 6
200.00789 31.0 31
200.03406 27.0 27
200.04602 95.0 95
201.01649 178.0 178
201.03691 8.0 8
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202.02707 25.0 25
203.03116 8.0 8
204.04321 6.0 6
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211.04135 8.0 8
213.05522 13.0 13
214.0289 9.0 9
214.06285 53.0 53
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227.03528 88.0 88
227.08257 6.0 6
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229.01794 8.0 8
229.0417 16.0 16
229.44093 10.0 10
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230.0571 26.0 26
230.06949 6.0 6
233.07375 6.0 6
233.08702 20.0 20
239.04477 6.0 6
239.07182 7.0 7
240.026 7.0 7
240.0394 33.0 33
241.04701 64.0 64
241.05823 32.0 32
242.05653 309.0 309
242.06503 97.0 97
242.08932 13.0 13
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244.05032 7.0 7
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245.74321 6.0 6
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253.04759 9.0 9
256.06946 7.0 7
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258.0611 36.0 36
258.07828 6.0 6
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259.04626 21.0 21
259.0704 6.0 6
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265.04227 12.0 12
267.03696 7.0 7
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269.06314 7.0 7
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271.06366 14.0 14
278.0513 7.0 7
281.05402 8.0 8
282.04715 22.0 22
282.0611 22.0 22
283.05847 35.0 35
283.07089 6.0 6
285.04248 65.0 65
285.83368 7.0 7
286.04175 109.0 109
286.05219 183.0 183
287.0426 25.0 25
287.05505 42.0 42
290.43997 7.0 7
292.84381 7.0 7
299.05292 16.0 16
301.07077 354.0 354
301.09796 7.0 7
302.07101 50.0 50
302.0834 25.0 25
303.08163 6.0 6
303.0914 8.0 8
307.07175 6.0 6
309.04248 12.0 12
310.04382 6.0 6
315.10123 11.0 11
326.08264 6.0 6
343.09143 9.0 9
486.36703 6.0 6
//
