ACCESSION: MSBNK-RIKEN-PR302515
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$SPLASH: splash10-000i-1291000000-1fcba20c93b38de701cc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  69.03314 57.0 57
  71.04916 67.0 67
  72.05296 29.0 29
  75.0421 18.0 18
  85.01884 35.0 35
  85.02816 176.0 176
  129.04878 53.0 53
  129.05717 134.0 134
  130.06223 15.0 15
  145.04132 29.0 29
  153.00659 22.0 22
  153.01541 66.0 66
  153.02426 33.0 33
  154.65622 28.0 28
  163.03734 67.0 67
  193.01015 18.0 18
  195.01599 17.0 17
  195.03305 15.0 15
  196.52483 15.0 15
  200.68854 15.0 15
  217.04503 15.0 15
  219.02518 87.0 87
  219.04036 57.0 57
  221.02431 15.0 15
  231.02924 25.0 25
  245.021 20.0 20
  257.04382 20.0 20
  261.00717 16.0 16
  261.05804 22.0 22
  263.03708 30.0 30
  263.0542 72.0 72
  271.06171 20.0 20
  287.05698 126.0 126
  288.06363 44.0 44
  289.03348 62.0 62
  289.07074 1000.0 999
  289.28705 15.0 15
  289.98523 22.0 22
  290.0365 18.0 18
  290.06644 38.0 38
  290.07431 84.0 84
  290.09082 69.0 69
  293.10706 15.0 15
  301.06989 24.0 24
  302.08179 33.0 33
  313.07043 18.0 18
  313.08362 29.0 29
  327.07993 26.0 26
  331.07394 20.0 20
  331.08548 18.0 18
  341.0708 24.0 24
  355.08594 43.0 43
  356.09134 15.0 15
  356.47867 16.0 16
  368.09814 16.0 16
  375.11487 22.0 22
  381.07703 26.0 26
  399.13647 19.0 19
  400.08615 27.0 27
  401.1185 18.0 18
  434.09912 18.0 18
  435.12732 18.0 18
  439.09818 24.0 24
//