ACCESSION: MSBNK-RIKEN-PR307521
RECORD_TITLE: Sennoside B; 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$NAME: Sennoside B
CH$COMPOUND_CLASS: Anthracenecarboxylic acids
CH$FORMULA: C₄₂H₃₈O₂₀
CH$EXACT_MASS: 862.746
CH$SMILES: OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(OC4OC(CO)C(O)C(O)C4O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)
CH$LINK: INCHIKEY IPQVTOJGNYVQEO-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 3.824933
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 861.18836714783

PK$SPLASH: splash10-03di-0002002090-3830f956f975337b76bc
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  224.04402 29.0 29
  224.05963 7.0 7
  241.05672 8.0 8
  249.32144 7.0 7
  268.03604 22.0 22
  269.04224 14.0 14
  280.34409 7.0 7
  386.10071 193.0 193
  387.10175 62.0 62
  388.10248 23.0 23
  400.11819 7.0 7
  409.55618 7.0 7
  417.02631 10.0 10
  431.0914 13.0 13
  447.09784 10.0 10
  450.09866 10.0 10
  460.047 8.0 8
  470.884 7.0 7
  497.46832 7.0 7
  505.11975 7.0 7
  517.09808 7.0 7
  520.26971 7.0 7
  537.09271 22.0 22
  572.44537 10.0 10
  583.75275 8.0 8
  593.1637 7.0 7
  610.15356 7.0 7
  610.16907 7.0 7
  611.14484 8.0 8
  655.14081 32.0 32
  655.16687 20.0 20
  656.13635 16.0 16
  697.14874 9.0 9
  698.08533 7.0 7
  698.12207 22.0 22
  698.15564 7.0 7
  699.13629 123.0 123
  699.1803 7.0 7
  700.12372 47.0 47
  701.12048 7.0 7
  701.15259 7.0 7
  702.16962 7.0 7
  704.08118 7.0 7
  712.83453 10.0 10
  731.96478 8.0 8
  743.14832 7.0 7
  770.30853 7.0 7
  845.19977 10.0 10
  861.0061 7.0 7
  861.13019 8.0 8
  861.18683 1000.0 999
//