ACCESSION: MSBNK-RIKEN-PR307539
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$SPLASH: splash10-00dr-0094401000-a4a7e1f936e8279b58f6
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  71.00877 15.0 15
  71.01559 13.0 13
  95.01116 11.0 11
  186.03537 11.0 11
  209.06395 11.0 11
  224.04547 1000.0 999
  225.05237 151.0 151
  225.0688 10.0 10
  236.04811 11.0 11
  265.03867 12.0 12
  266.06216 13.0 13
  268.0296 11.0 11
  268.04797 27.0 27
  269.04269 11.0 11
  269.05032 33.0 33
  270.0618 11.0 11
  282.05127 11.0 11
  311.04846 14.0 14
  311.21982 14.0 14
  356.07779 14.0 14
  386.09805 537.0 536
  387.09933 94.0 94
  388.13031 10.0 10
  400.04742 13.0 13
  407.09683 13.0 13
  414.09274 10.0 10
  419.07932 22.0 22
  419.10626 15.0 15
  429.17621 11.0 11
  430.10126 12.0 12
  431.09698 10.0 10
  431.11157 10.0 10
  446.1033 14.0 14
  447.09409 84.0 84
  448.09045 23.0 23
  448.11145 19.0 19
  449.07629 22.0 22
  449.09778 74.0 74
  449.11224 32.0 32
  450.09454 35.0 35
  450.11642 26.0 26
  451.09766 10.0 10
  460.10089 15.0 15
  462.10748 13.0 13
  471.23987 10.0 10
  473.11365 11.0 11
  474.05902 11.0 11
  475.06732 11.0 11
  491.03995 14.0 14
  491.08392 10.0 10
  491.11191 13.0 13
  491.1398 11.0 11
  492.09003 21.0 21
  493.08313 12.0 12
  493.10123 58.0 58
  503.12799 11.0 11
  518.06879 10.0 10
  536.05524 13.0 13
  537.07056 13.0 13
  585.14349 13.0 13
  609.14856 24.0 24
  610.1496 11.0 11
  611.14984 36.0 36
  612.12598 10.0 10
  613.15912 11.0 11
  636.10864 14.0 14
  636.12469 14.0 14
  637.17828 11.0 11
  638.11078 10.0 10
  654.14563 11.0 11
  655.15192 13.0 13
//