ACCESSION: MSBNK-RIKEN-PR307533
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$SPLASH: splash10-01p2-0017129370-480e65c36b786983b993
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  224.04527 45.0 45
  266.05402 20.0 20
  268.03247 37.0 37
  268.04681 27.0 27
  269.03928 21.0 21
  270.04147 21.0 21
  281.05081 19.0 19
  282.05954 24.0 24
  302.05017 27.0 27
  309.13898 23.0 23
  331.70554 39.0 39
  367.0712 18.0 18
  386.0867 189.0 189
  386.10028 822.0 821
  387.09076 87.0 87
  387.10364 119.0 119
  387.17493 33.0 33
  388.10117 18.0 18
  388.11584 19.0 19
  430.07697 20.0 20
  431.08215 21.0 21
  431.10611 18.0 18
  459.10501 32.0 32
  475.0777 18.0 18
  490.09903 19.0 19
  491.09644 20.0 20
  491.1207 21.0 21
  493.06787 18.0 18
  494.09204 23.0 23
  497.94913 18.0 18
  514.48169 18.0 18
  521.08563 24.0 24
  535.08191 20.0 20
  537.06531 58.0 58
  537.0791 84.0 84
  537.09924 87.0 87
  537.11133 37.0 37
  538.10974 18.0 18
  539.06897 19.0 19
  539.10669 20.0 20
  546.76294 20.0 20
  610.17426 18.0 18
  612.19659 18.0 18
  614.65405 20.0 20
  631.62866 20.0 20
  637.13763 18.0 18
  640.1507 18.0 18
  654.11255 21.0 21
  655.11224 34.0 34
  655.1358 45.0 45
  655.16473 80.0 80
  656.13824 56.0 56
  663.11591 19.0 19
  678.5329 22.0 22
  686.68335 19.0 19
  697.17615 75.0 75
  698.125 134.0 134
  699.1369 1000.0 999
  699.50531 34.0 34
  700.11157 42.0 42
  700.14539 429.0 429
  701.14893 37.0 37
  702.14221 20.0 20
  721.1084 20.0 20
  774.18268 18.0 18
  800.18158 18.0 18
  817.19672 172.0 172
  817.22455 43.0 43
  817.25189 18.0 18
  818.21252 93.0 93
  819.17725 45.0 45
  819.22418 46.0 46
  860.81146 32.0 32
  861.18726 985.0 984
//