ACCESSION: MSBNK-RIKEN-PR301962
RECORD_TITLE: isorhamnetin-3-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$NAME: isorhamnetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.548
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-GEBJFKNCSA-N

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 4.1933
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 625.1763114

PK$SPLASH: splash10-014i-0039000000-c552c710f861fbf2749d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.03338 9.0 9
  71.05019 22.0 22
  83.05156 9.0 9
  85.02109 12.0 12
  85.02867 65.0 65
  139.04272 9.0 9
  153.01535 36.0 36
  153.02617 13.0 13
  201.05756 12.0 12
  219.02158 29.0 29
  228.97426 13.0 13
  229.05319 35.0 35
  230.04424 15.0 15
  230.06531 18.0 18
  243.07404 12.0 12
  245.02687 9.0 9
  246.04788 15.0 15
  247.04967 11.0 11
  256.75714 16.0 16
  257.0441 57.0 57
  257.06143 12.0 12
  258.06314 17.0 17
  271.02179 15.0 15
  273.02863 14.0 14
  274.02783 14.0 14
  274.04541 27.0 27
  274.05203 11.0 11
  275.0629 29.0 29
  275.23877 11.0 11
  284.02576 18.0 18
  285.04361 193.0 193
  286.03156 20.0 20
  286.04306 10.0 10
  287.043 24.0 24
  302.0206 10.0 10
  302.04501 329.0 329
  302.31979 11.0 11
  303.05029 26.0 26
  317.03073 13.0 13
  317.06564 1000.0 999
  318.07016 187.0 187
  318.09366 25.0 25
  318.10635 9.0 9
  319.06693 29.0 29
  320.07642 11.0 11
  329.05139 17.0 17
  366.06049 12.0 12
//