ACCESSION: MSBNK-RIKEN-PR302806
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.507534
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 611.1970468

PK$SPLASH: splash10-0ika-0003915000-0c6997b07d5199448e7d
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  147.06903 25.0 25
  178.50508 14.0 14
  195.0305 24.0 24
  207.05247 33.0 33
  243.08534 18.0 18
  261.19205 18.0 18
  282.07373 44.0 44
  303.08646 559.0 558
  304.07596 39.0 39
  304.09161 195.0 195
  305.07339 25.0 25
  306.09494 18.0 18
  309.11987 25.0 25
  345.09171 99.0 99
  345.11432 39.0 39
  346.09518 37.0 37
  395.09665 24.0 24
  410.88547 20.0 20
  413.12146 29.0 29
  414.11459 16.0 16
  431.10553 21.0 21
  431.1373 243.0 243
  432.11539 14.0 14
  432.13327 56.0 56
  432.16006 25.0 25
  438.97015 15.0 15
  440.96207 15.0 15
  445.3913 27.0 27
  447.09174 19.0 19
  447.12234 39.0 39
  448.11426 16.0 16
  448.13354 66.0 66
  449.01141 24.0 24
  449.04446 34.0 34
  449.09619 52.0 52
  449.14374 1000.0 999
  450.06964 20.0 20
  450.10156 35.0 35
  450.14069 324.0 324
  451.1506 60.0 60
  459.14542 21.0 21
  464.13214 15.0 15
  465.12601 151.0 151
  465.14471 211.0 211
  465.16226 69.0 69
  466.09274 14.0 14
  466.11877 36.0 36
  466.13333 38.0 38
  466.15082 59.0 59
  467.12866 18.0 18
  467.14688 86.0 86
  471.12292 28.0 28
  490.14639 24.0 24
  491.16577 44.0 44
  537.62152 23.0 23
  539.14764 15.0 15
  557.15216 14.0 14
  575.11523 31.0 31
  575.1651 88.0 88
  575.18188 29.0 29
  576.12781 14.0 14
  593.16211 20.0 20
  593.18823 75.0 75
  594.15546 15.0 15
  594.21899 21.0 21
  611.12189 18.0 18
  611.14294 60.0 60
  611.16785 215.0 215
  611.19305 957.0 956
  611.21338 370.0 370
  611.2453 55.0 55
//