ACCESSION: MSBNK-RIKEN-PR308827
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: Annotation level-1

CH$NAME: Sennoside B
CH$COMPOUND_CLASS: Anthraquinones
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.82
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 861.18837

PK$SPLASH: splash10-03di-0002002090-234a2bd8be63c2c95770
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  224.04402 79.0 29
  224.05963 19.0 7
  241.05672 22.0 8
  249.32144 19.0 7
  268.03604 61.0 22
  269.04224 38.0 14
  280.34409 20.0 7
  386.10071 527.0 193
  387.10175 169.0 62
  388.10248 63.0 23
  400.11819 18.0 7
  409.55618 18.0 7
  417.02631 28.0 10
  431.0914 36.0 13
  447.09784 26.0 10
  450.09866 26.0 10
  460.047 22.0 8
  470.884 18.0 7
  497.46832 19.0 7
  505.11975 20.0 7
  517.09808 19.0 7
  520.26971 20.0 7
  537.09271 61.0 22
  572.44537 26.0 10
  583.75275 22.0 8
  593.1637 18.0 7
  610.15356 20.0 7
  610.16907 18.0 7
  611.14484 21.0 8
  655.14081 86.0 32
  655.16687 55.0 20
  656.13635 43.0 16
  697.14874 25.0 9
  698.08533 19.0 7
  698.12207 61.0 22
  698.15564 20.0 7
  699.13629 334.0 122
  699.1803 18.0 7
  700.12372 128.0 47
  701.12048 18.0 7
  701.15259 20.0 7
  702.16962 20.0 7
  704.08118 20.0 7
  712.83453 28.0 10
  731.96478 23.0 8
  743.14832 18.0 7
  770.30853 20.0 7
  845.19977 26.0 10
  861.0061 20.0 7
  861.13019 23.0 8
  861.18683 2724.0 999
//