ACCESSION: MSBNK-RIKEN-PR308079
RECORD_TITLE: Eleutheroside E; 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$NAME: Eleutheroside E
CH$COMPOUND_CLASS: Lignan glycosides
CH$FORMULA: C₃₄H₄₆O₁₈
CH$EXACT_MASS: 742.724
CH$SMILES: COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
CH$IUPAC: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
CH$LINK: INCHIKEY FFDULTAFAQRACT-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.614533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 787.26661745183

PK$SPLASH: splash10-001i-0900400000-8aaaf672196f9ac1c5cd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  85.02582 7.0 7
  166.02626 92.0 92
  167.03168 17.0 17
  167.0386 6.0 6
  181.04996 1000.0 999
  182.05415 117.0 117
  183.04773 5.0 5
  183.05727 9.0 9
  190.06268 17.0 17
  205.08315 18.0 18
  205.09895 7.0 7
  206.08827 7.0 7
  207.06592 6.0 6
  208.06943 8.0 8
  210.04697 5.0 5
  356.12622 11.0 11
  371.14069 14.0 14
  387.10272 47.0 47
  387.11819 35.0 35
  388.09686 5.0 5
  388.11066 9.0 9
  402.12759 170.0 170
  402.13928 58.0 58
  403.1272 32.0 32
  403.13757 13.0 13
  404.14359 9.0 9
  417.15448 327.0 327
  418.15778 71.0 71
  419.15421 17.0 17
//