ACCESSION: MSBNK-RIKEN-PR306507
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$SPLASH: splash10-0ik9-0960000000-87af1470e039cea1c12d
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
59.01278 8.0 8
83.01262 40.0 40
94.21344 6.0 6
106.40421 9.0 9
107.01206 44.0 44
108.01939 43.0 43
121.01905 7.0 7
123.04116 7.0 7
125.01067 7.0 7
125.02299 50.0 50
125.03248 7.0 7
126.02808 20.0 20
131.03516 10.0 10
134.03531 192.0 192
134.04083 83.0 83
134.25714 6.0 6
135.03203 6.0 6
135.04335 67.0 67
136.01373 106.0 106
136.05876 8.0 8
137.01668 16.0 16
137.09802 11.0 11
138.17943 10.0 10
144.21715 8.0 8
146.03035 7.0 7
148.05318 10.0 10
149.02489 8.0 8
149.05972 56.0 56
149.992 8.0 8
150.062 13.0 13
151.00179 398.0 398
152.00867 51.0 51
153.00549 17.0 17
155.04218 7.0 7
158.03667 55.0 55
159.03601 14.0 14
160.01628 13.0 13
162.02873 21.0 21
163.00403 12.0 12
163.06198 13.0 13
164.00923 1000.0 999
164.02858 14.0 14
164.18248 7.0 7
165.00829 39.0 39
165.02362 32.0 32
166.0168 7.0 7
167.05237 6.0 6
169.66315 7.0 7
172.05095 23.0 23
173.01839 14.0 14
173.05536 60.0 60
174.02963 147.0 147
174.05589 8.0 8
174.33101 6.0 6
175.00467 54.0 54
175.0358 26.0 26
175.04781 7.0 7
176.00456 8.0 8
176.05046 7.0 7
177.02411 33.0 33
178.01488 8.0 8
178.02451 6.0 6
180.0502 8.0 8
182.03384 13.0 13
185.01369 8.0 8
187.03632 10.0 10
188.0153 6.0 6
188.04318 7.0 7
188.05753 14.0 14
189.05356 7.0 7
191.07288 22.0 22
192.00687 9.0 9
192.68449 6.0 6
193.00571 7.0 7
196.05173 8.0 8
198.01727 6.0 6
198.02879 23.0 23
198.06958 9.0 9
199.037 264.0 264
199.05981 9.0 9
200.00821 26.0 26
200.01964 8.0 8
200.04648 114.0 114
200.19725 12.0 12
201.01646 165.0 165
201.03136 19.0 19
201.04874 8.0 8
202.01816 42.0 42
202.02939 7.0 7
203.02423 7.0 7
203.11458 6.0 6
206.02167 15.0 15
213.05844 20.0 20
214.02863 15.0 15
214.05823 89.0 89
215.0325 111.0 111
215.04454 17.0 17
215.06696 50.0 50
216.03793 65.0 65
217.02882 6.0 6
217.0489 26.0 26
217.05977 8.0 8
219.02371 16.0 16
221.88272 7.0 7
222.03951 8.0 8
223.04503 15.0 15
224.04716 35.0 35
224.05792 9.0 9
226.06433 14.0 14
227.02835 83.0 83
227.03992 34.0 34
230.05502 31.0 31
230.14928 7.0 7
231.06236 11.0 11
231.07632 9.0 9
233.06717 8.0 8
233.07951 18.0 18
234.08049 6.0 6
237.04256 6.0 6
238.06102 8.0 8
239.05508 8.0 8
240.03726 47.0 47
240.06116 7.0 7
240.9791 8.0 8
241.0304 6.0 6
241.04645 99.0 99
241.05644 72.0 72
242.04875 98.0 98
242.06076 134.0 134
243.03171 17.0 17
243.05191 13.0 13
243.06038 43.0 43
244.0265 10.0 10
244.03867 19.0 19
244.05646 8.0 8
249.26932 6.0 6
257.04431 7.0 7
257.07651 96.0 96
257.08585 36.0 36
257.69205 8.0 8
258.03204 7.0 7
258.05026 82.0 82
258.06668 11.0 11
258.0863 22.0 22
259.04794 9.0 9
259.08453 7.0 7
260.06238 8.0 8
264.03741 18.0 18
264.04398 7.0 7
265.04639 6.0 6
265.45978 12.0 12
268.03867 69.0 69
269.03116 12.0 12
269.05811 8.0 8
269.0798 7.0 7
271.02029 7.0 7
277.02975 7.0 7
281.05197 18.0 18
282.37375 7.0 7
283.06998 10.0 10
283.07999 8.0 8
284.05136 8.0 8
285.03668 80.0 80
285.98492 6.0 6
286.04767 170.0 170
286.06583 8.0 8
287.04568 13.0 13
287.0589 10.0 10
293.03986 22.0 22
299.06024 24.0 24
301.03879 7.0 7
301.07324 261.0 261
302.07288 66.0 66
309.03091 8.0 8
312.07025 6.0 6
328.065 9.0 9
334.04276 10.0 10
//
