ACCESSION: MSBNK-RIKEN-PR307545
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$SPLASH: splash10-03di-0002001090-a941cbe4fc2e1aca65b2
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  54.3143 7.0 7
  149.36833 8.0 8
  224.04987 43.0 43
  268.04074 9.0 9
  268.05075 7.0 7
  293.55078 6.0 6
  309.04099 7.0 7
  386.09723 248.0 248
  386.12448 19.0 19
  387.09802 36.0 36
  387.14365 8.0 8
  388.11084 9.0 9
  389.10632 7.0 7
  430.08984 7.0 7
  447.08197 7.0 7
  448.07031 7.0 7
  448.09006 15.0 15
  448.11319 7.0 7
  452.5484 6.0 6
  476.05289 7.0 7
  492.07819 7.0 7
  492.10599 8.0 8
  493.07916 6.0 6
  493.11914 9.0 9
  501.05884 7.0 7
  513.55066 7.0 7
  519.06982 6.0 6
  522.09808 9.0 9
  522.45819 11.0 11
  535.10541 7.0 7
  536.09088 14.0 14
  537.09253 14.0 14
  538.07471 20.0 20
  545.05103 6.0 6
  609.12524 9.0 9
  637.11475 14.0 14
  653.13513 6.0 6
  653.17316 7.0 7
  654.11945 6.0 6
  655.10858 6.0 6
  655.13629 6.0 6
  655.1662 7.0 7
  656.13391 17.0 17
  681.1405 7.0 7
  697.177 8.0 8
  698.09631 7.0 7
  699.11182 31.0 31
  699.1366 68.0 68
  700.11584 8.0 8
  700.14355 28.0 28
  700.16571 14.0 14
  702.14978 7.0 7
  750.68164 7.0 7
  781.18494 10.0 10
  817.20239 16.0 16
  819.44684 6.0 6
  861.10699 7.0 7
  861.18744 1000.0 999
  861.26117 26.0 26
//