ACCESSION: MSBNK-RIKEN-PR302538
RECORD_TITLE: Eriodictyol-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$NAME: Eriodictyol-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY OMQADRGFMLGFJF-MNPJBKLOSA-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 3.916283
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 597.1813968

PK$SPLASH: splash10-000i-2291000000-27f52c7e9caf8802c961
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  69.03788 38.0 38
  71.04597 44.0 44
  71.0509 41.0 41
  72.04694 29.0 29
  72.05549 17.0 17
  75.04163 15.0 15
  85.02766 233.0 233
  87.04592 17.0 17
  100.82764 24.0 24
  127.04242 21.0 21
  129.05376 63.0 63
  135.04247 16.0 16
  145.05092 13.0 13
  147.07149 15.0 15
  153.01666 77.0 77
  153.02449 46.0 46
  155.55803 13.0 13
  177.02585 15.0 15
  179.03693 18.0 18
  195.02034 45.0 45
  195.03036 17.0 17
  195.2487 15.0 15
  203.03703 30.0 30
  219.01144 20.0 20
  219.0267 22.0 22
  245.03616 66.0 66
  245.05251 13.0 13
  246.03455 13.0 13
  255.08623 15.0 15
  261.04233 21.0 21
  262.18268 19.0 19
  263.03946 17.0 17
  263.05563 44.0 44
  263.06683 17.0 17
  264.05264 13.0 13
  266.0351 13.0 13
  279.0632 31.0 31
  287.04694 72.0 72
  287.05899 49.0 49
  288.05417 94.0 94
  289.02991 16.0 16
  289.07095 1000.0 999
  290.06665 105.0 105
  290.0849 55.0 55
  291.06125 20.0 20
  291.09253 18.0 18
  301.07169 36.0 36
  313.06476 13.0 13
  313.0788 44.0 44
  331.08728 34.0 34
  333.09131 21.0 21
  355.08798 98.0 98
  356.07846 21.0 21
  381.10498 21.0 21
  382.09924 21.0 21
  399.12607 16.0 16
  407.08499 24.0 24
  417.08127 16.0 16
  418.11917 13.0 13
  423.09732 20.0 20
  433.08847 15.0 15
  447.09894 16.0 16
  449.0784 15.0 15
  477.13947 18.0 18
//