ACCESSION: MSBNK-RIKEN-PR309427
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: Annotation level-1

CH$NAME: Eleutheroside E
CH$COMPOUND_CLASS: Lignols
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.61
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 787.26662

PK$SPLASH: splash10-016r-0000960200-1affff471d46408d3e42
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  85.34591 25.0 2
  85.35368 17.0 1
  143.0351 18.0 1
  153.04703 25.0 2
  159.02809 33.0 2
  161.03844 54.0 3
  167.03976 32.0 2
  168.39795 25.0 2
  174.63914 20.0 1
  181.04947 1035.0 63
  182.04796 19.0 1
  182.05608 57.0 3
  183.05403 20.0 1
  190.05513 19.0 1
  212.63028 25.0 2
  214.28848 24.0 1
  215.4826 74.0 4
  235.08891 21.0 1
  242.20111 24.0 1
  248.59644 17.0 1
  262.26318 23.0 1
  270.84314 25.0 2
  282.69681 18.0 1
  287.93417 20.0 1
  297.43607 20.0 1
  303.88083 22.0 1
  308.7912 21.0 1
  310.11456 16.0 1
  338.04239 31.0 2
  345.73746 20.0 1
  356.13406 20.0 1
  356.5202 33.0 2
  365.96063 18.0 1
  371.14386 52.0 3
  371.17035 17.0 1
  375.83347 16.0 1
  387.1174 20.0 1
  390.85651 19.0 1
  391.16055 20.0 1
  395.34271 21.0 1
  401.17944 20.0 1
  402.12238 161.0 10
  402.1492 18.0 1
  402.92679 16.0 1
  402.97623 17.0 1
  403.12427 16.0 1
  403.14139 78.0 5
  404.12033 16.0 1
  408.7619 17.0 1
  409.09479 25.0 2
  417.11829 44.0 3
  417.15463 16451.0 999
  417.2052 47.0 3
  417.90247 17.0 1
  418.15826 3121.0 190
  418.74045 21.0 1
  419.15689 663.0 40
  420.16711 32.0 2
  420.18369 17.0 1
  420.83502 16.0 1
  421.18808 16.0 1
  428.47186 18.0 1
  429.98993 17.0 1
  430.55835 21.0 1
  437.98682 19.0 1
  445.13721 43.0 3
  476.14334 17.0 1
  489.02594 17.0 1
  493.4809 37.0 2
  515.77948 47.0 3
  516.1355 17.0 1
  532.24799 18.0 1
  559.82196 17.0 1
  579.1427 18.0 1
  579.20856 10090.0 613
  579.31348 32.0 2
  579.3858 17.0 1
  580.16565 25.0 2
  580.21185 3146.0 191
  580.2547 60.0 4
  581.21375 596.0 36
  581.25079 128.0 8
  582.21692 37.0 2
  582.50385 20.0 1
  583.19849 16.0 1
  586.31506 18.0 1
  601.09741 44.0 3
  613.40204 18.0 1
  650.39606 34.0 2
  740.52002 33.0 2
  741.25946 2127.0 129
  741.34216 16.0 1
  741.39789 16.0 1
  742.26538 1065.0 65
  743.25238 88.0 5
  743.28107 52.0 3
  744.27319 80.0 5
  787.26831 1304.0 79
//