ACCESSION: MSBNK-RIKEN-PR302811
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$SPLASH: splash10-0udi-0239000000-c7154dbc6022c1879e71
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  69.03479 10.0 10
  71.04875 11.0 11
  85.0229 14.0 14
  85.03049 11.0 11
  129.05373 58.0 58
  129.06311 13.0 13
  130.05566 13.0 13
  147.05994 17.0 17
  147.071 8.0 8
  151.0361 19.0 19
  152.07903 16.0 16
  153.01669 29.0 29
  153.03162 17.0 17
  157.54756 11.0 11
  165.01569 11.0 11
  177.01498 10.0 10
  177.05368 54.0 54
  178.05101 8.0 8
  179.03247 43.0 43
  195.01039 9.0 9
  195.02763 51.0 51
  195.03764 19.0 19
  196.03853 9.0 9
  196.5153 10.0 10
  203.03519 9.0 9
  205.01074 14.0 14
  219.02794 49.0 49
  219.0378 48.0 48
  220.03651 21.0 21
  237.02823 9.0 9
  245.04369 98.0 98
  245.0914 10.0 10
  261.03903 19.0 19
  263.02084 13.0 13
  263.0589 124.0 124
  264.05942 27.0 27
  265.05829 14.0 14
  265.06924 8.0 8
  273.04236 10.0 10
  279.05365 31.0 31
  280.06439 9.0 9
  280.69644 11.0 11
  281.0621 13.0 13
  282.06363 29.0 29
  282.07645 8.0 8
  285.06888 18.0 18
  299.07114 14.0 14
  301.07074 14.0 14
  303.05243 23.0 23
  303.08722 1000.0 999
  304.09171 157.0 157
  305.08893 8.0 8
  308.68451 8.0 8
  315.07523 19.0 19
  315.09433 53.0 53
  315.69827 9.0 9
  327.08395 50.0 50
  327.10355 10.0 10
  339.0787 8.0 8
  345.10031 62.0 62
  352.87097 16.0 16
  359.07587 12.0 12
  359.8389 15.0 15
  369.10052 114.0 114
  393.10361 11.0 11
  395.11182 11.0 11
  395.12924 12.0 12
  396.09949 15.0 15
  413.10461 11.0 11
  413.13333 11.0 11
  419.01688 10.0 10
  430.12225 10.0 10
  431.1308 11.0 11
  443.13431 11.0 11
  448.13608 11.0 11
  449.13632 18.0 18
  473.14774 19.0 19
//