ACCESSION: MSBNK-RIKEN-PR302816
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$SPLASH: splash10-0ufr-1920000000-325029a8887a4a1c619b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  71.05084 170.0 170
  83.04675 42.0 42
  85.03056 160.0 160
  109.0253 58.0 58
  123.00768 57.0 57
  123.04198 27.0 27
  129.05463 31.0 31
  131.04843 31.0 31
  134.04504 31.0 31
  135.01402 97.0 97
  137.05646 36.0 36
  153.01784 747.0 746
  153.02872 96.0 96
  153.05905 36.0 36
  154.01857 171.0 171
  155.022 42.0 42
  155.02763 55.0 55
  163.03539 61.0 61
  166.01266 58.0 58
  166.02522 41.0 41
  177.00154 38.0 38
  177.05226 1000.0 999
  180.0296 39.0 39
  191.03661 35.0 35
  194.49622 31.0 31
  195.02312 231.0 231
  195.03625 266.0 266
  201.05122 137.0 137
  203.02769 41.0 41
  205.01892 42.0 42
  207.03656 41.0 41
  219.02766 134.0 134
  219.05408 68.0 68
  219.07005 30.0 30
  221.043 27.0 27
  245.03224 71.0 71
  245.05048 97.0 97
  247.04332 41.0 41
  257.05103 28.0 28
  261.07306 27.0 27
  263.04739 38.0 38
  271.06912 39.0 39
  285.07782 33.0 33
  299.07095 50.0 50
  301.06018 41.0 41
  303.06372 30.0 30
  303.08359 146.0 146
//