ACCESSION: MSBNK-RIKEN-PR310491
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: Annotation level-1

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$COMPOUND_CLASS: Flavanone O-glycosides
CH$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 4.51
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 611.19705

PK$SPLASH: splash10-0udi-0319501000-713cddc3785117b54e9f
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  55.05275 46.0 21
  71.04824 17.0 8
  75.04037 17.0 8
  85.02274 31.0 14
  85.02848 102.0 46
  103.03837 34.0 15
  109.0349 39.0 17
  129.05414 117.0 52
  129.06049 34.0 15
  130.05746 39.0 17
  145.04881 20.0 9
  147.06073 78.0 35
  147.06802 29.0 13
  151.07787 34.0 15
  153.00903 17.0 8
  153.01947 117.0 52
  165.01538 41.0 18
  177.04613 86.0 39
  177.05559 131.0 59
  179.02216 28.0 13
  179.03812 30.0 13
  189.01524 25.0 11
  191.03854 29.0 13
  195.02846 287.0 129
  196.03459 22.0 10
  206.78384 19.0 9
  219.03011 155.0 69
  221.04617 39.0 17
  231.03677 22.0 10
  245.02087 17.0 8
  245.05093 74.0 33
  246.05006 17.0 8
  257.03705 21.0 9
  261.00049 30.0 13
  261.03912 17.0 8
  263.04309 23.0 10
  263.05765 95.0 43
  264.07883 23.0 10
  281.06686 58.0 26
  302.07928 53.0 24
  303.08524 2230.0 999
  304.06415 29.0 13
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  304.09814 162.0 73
  305.08609 75.0 34
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  312.33694 20.0 9
  315.06561 42.0 19
  315.09381 18.0 8
  315.10385 20.0 9
  321.06134 18.0 8
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  369.09222 52.0 23
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  432.13535 90.0 40
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  448.1279 35.0 16
  449.13916 554.0 248
  449.16089 249.0 112
  450.12775 35.0 16
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  451.11945 27.0 12
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  558.1991 17.0 8
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  611.21576 162.0 73
//