ACCESSION: MSBNK-RIKEN-PR302509
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$SPLASH: splash10-000j-0011950000-04451eccb6810ad988ed
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  129.04576 17.0 17
  129.05516 20.0 20
  147.06822 26.0 26
  171.07268 13.0 13
  263.34537 13.0 13
  266.3974 25.0 25
  289.01398 11.0 11
  289.07153 327.0 327
  289.08691 55.0 55
  289.19485 11.0 11
  309.1282 15.0 15
  311.11508 20.0 20
  319.27161 36.0 36
  331.06009 12.0 12
  331.0755 38.0 38
  331.09735 18.0 18
  333.08173 16.0 16
  350.45334 20.0 20
  355.07837 15.0 15
  373.85049 16.0 16
  374.67825 11.0 11
  382.10687 17.0 17
  384.43723 19.0 19
  399.10605 144.0 144
  407.08005 12.0 12
  416.85571 18.0 18
  417.08255 12.0 12
  417.11096 124.0 124
  417.1337 85.0 85
  428.31317 22.0 22
  430.13901 22.0 22
  433.08853 16.0 16
  433.10425 20.0 20
  433.12943 39.0 39
  434.10773 28.0 28
  434.1557 13.0 13
  435.12381 1000.0 999
  435.17136 17.0 17
  436.1199 143.0 143
  436.13577 77.0 77
  436.15335 21.0 21
  437.11588 13.0 13
  437.14685 40.0 40
  437.57593 12.0 12
  449.08923 15.0 15
  451.08984 51.0 51
  451.12589 315.0 315
  452.09808 25.0 25
  452.11212 38.0 38
  452.14053 28.0 28
  453.13861 12.0 12
  454.12885 12.0 12
  460.13858 42.0 42
  467.90628 33.0 33
  475.0817 15.0 15
  475.12988 15.0 15
  483.12051 15.0 15
  526.16656 12.0 12
  543.13916 14.0 14
  552.69867 23.0 23
  561.15527 84.0 84
  563.16156 13.0 13
  567.20447 16.0 16
  579.18793 34.0 34
  580.06213 30.0 30
  580.14319 15.0 15
  595.16968 36.0 36
  595.19672 15.0 15
  596.08276 19.0 19
  596.10553 11.0 11
  596.14447 38.0 38
  596.18903 49.0 49
  596.42529 13.0 13
  597.12537 11.0 11
  597.18042 907.0 906
//