MassBank MassBank Search Contents Download

MassBank Record: PR302851

Hesperetin-7-O-rutinoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR302851
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-SA NC
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$SPLASH: splash10-0udi-1319000000-2b5d0259b0ecc9b47a3d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  57.03429 9.0 9
  69.03835 16.0 16
  71.03825 7.0 7
  71.04697 39.0 39
  71.05208 54.0 54
  81.03373 18.0 18
  85.02479 41.0 41
  85.03152 60.0 60
  99.04256 11.0 11
  103.04352 10.0 10
  129.03119 8.0 8
  129.05383 32.0 32
  137.05867 11.0 11
  151.04436 7.0 7
  151.07947 26.0 26
  153.00494 6.0 6
  153.01857 109.0 109
  165.01688 21.0 21
  177.01598 9.0 9
  177.03557 11.0 11
  177.04823 22.0 22
  177.054 59.0 59
  177.06395 19.0 19
  179.02943 33.0 33
  191.02875 11.0 11
  192.0451 8.0 8
  193.04819 12.0 12
  195.02625 145.0 145
  195.03619 56.0 56
  195.04582 12.0 12
  196.02142 10.0 10
  196.03511 20.0 20
  196.6427 6.0 6
  197.03575 13.0 13
  198.03493 10.0 10
  215.38626 8.0 8
  219.0162 10.0 10
  219.02834 35.0 35
  220.024 15.0 15
  226.06104 9.0 9
  245.04182 26.0 26
  246.04825 8.0 8
  261.04437 22.0 22
  263.02979 11.0 11
  263.05548 88.0 88
  263.06671 28.0 28
  273.05112 14.0 14
  279.05341 9.0 9
  281.04285 19.0 19
  281.0665 25.0 25
  281.07883 19.0 19
  282.05597 18.0 18
  302.99127 21.0 21
  303.06158 54.0 54
  303.08594 1000.0 999
  303.27786 9.0 9
  304.08505 159.0 159
  304.09833 64.0 64
  305.08716 21.0 21
  305.7486 7.0 7
  315.07416 34.0 34
  315.08472 37.0 37
  315.09457 33.0 33
  316.09271 20.0 20
  316.10355 12.0 12
  323.09412 6.0 6
  327.0564 9.0 9
  327.0885 24.0 24
  345.10043 36.0 36
  347.06979 7.0 7
  348.0936 12.0 12
  363.07025 7.0 7
  369.08807 27.0 27
  369.10226 56.0 56
  371.09006 6.0 6
  371.13052 9.0 9
  372.10535 10.0 10
  387.10056 12.0 12
  395.10995 7.0 7
  395.12271 26.0 26
  396.11115 10.0 10
  411.1069 8.0 8
  413.11072 23.0 23
  413.12909 21.0 21
  423.11392 10.0 10
  429.08963 8.0 8
  429.11938 10.0 10
  431.12994 18.0 18
  449.14224 12.0 12
  465.14001 8.0 8
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze