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MassBank Record: PR307585

Sennoside B; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307585
RECORD_TITLE: Sennoside B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-00dr-0094500000-2549b7aea78502041f7c
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  71.00986 12.0 12
  159.29858 12.0 12
  194.03558 11.0 11
  213.06273 11.0 11
  224.04689 1000.0 999
  225.04521 52.0 52
  225.05519 108.0 108
  238.06648 14.0 14
  266.06586 15.0 15
  267.03293 13.0 13
  268.04074 14.0 14
  268.05258 16.0 16
  269.03934 29.0 29
  270.04398 11.0 11
  270.0556 11.0 11
  282.02374 12.0 12
  288.30304 12.0 12
  311.06509 11.0 11
  386.09586 606.0 605
  387.09998 60.0 60
  387.11703 25.0 25
  401.05878 12.0 12
  417.08728 15.0 15
  419.09399 43.0 43
  430.06616 28.0 28
  430.09515 28.0 28
  431.0762 11.0 11
  431.09253 47.0 47
  432.09622 11.0 11
  445.11002 14.0 14
  446.07971 11.0 11
  446.10663 13.0 13
  447.07889 29.0 29
  447.09433 52.0 52
  448.06335 11.0 11
  448.09299 140.0 140
  448.11554 31.0 31
  449.08658 61.0 61
  449.10611 31.0 31
  450.10251 34.0 34
  450.12341 25.0 25
  451.09375 25.0 25
  458.07373 11.0 11
  464.12708 13.0 13
  471.08011 11.0 11
  472.07861 16.0 16
  474.07336 11.0 11
  474.10275 17.0 17
  475.07147 26.0 26
  476.08221 13.0 13
  490.09879 15.0 15
  490.12787 11.0 11
  491.1044 12.0 12
  492.0899 13.0 13
  493.08853 11.0 11
  536.08459 11.0 11
  536.86475 12.0 12
  537.08167 23.0 23
  563.07654 14.0 14
  593.13745 13.0 13
  593.15881 30.0 30
  610.12988 24.0 24
  610.16486 11.0 11
  612.15094 14.0 14
  612.17267 11.0 11
  653.12512 16.0 16
  654.13214 11.0 11
  655.11584 11.0 11
  656.16632 11.0 11
//

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