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MassBank Record: MSBNK-RIKEN-PR307557

Sennoside B; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307557
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$SPLASH: splash10-01pa-0016019240-fac57792dff6c7778eae
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  224.05162 101.0 101
  225.04128 18.0 18
  225.05353 21.0 21
  226.05247 20.0 20
  266.06314 18.0 18
  268.0329 39.0 39
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  283.06369 29.0 29
  297.05127 21.0 21
  343.86707 18.0 18
  386.09964 1000.0 999
  387.10187 82.0 82
  387.11569 35.0 35
  388.09775 27.0 27
  389.09698 20.0 20
  413.7793 20.0 20
  431.08093 18.0 18
  448.74664 24.0 24
  449.086 31.0 31
  476.08694 18.0 18
  518.06635 19.0 19
  535.12189 26.0 26
  537.06232 39.0 39
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  537.31036 24.0 24
  537.50031 19.0 19
  538.06128 20.0 20
  567.39038 19.0 19
  582.81189 20.0 20
  610.133 18.0 18
  610.15179 20.0 20
  611.13458 20.0 20
  613.16235 18.0 18
  636.10681 18.0 18
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  638.13184 21.0 21
  653.15472 20.0 20
  654.12994 20.0 20
  654.15796 30.0 30
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  663.12726 18.0 18
  679.17322 20.0 20
  681.08557 20.0 20
  681.10767 40.0 40
  681.12927 18.0 18
  697.15027 18.0 18
  697.20056 20.0 20
  698.13593 165.0 165
  699.13782 779.0 778
  699.20312 55.0 55
  700.1377 291.0 291
  701.12311 39.0 39
  701.16113 18.0 18
  702.1731 23.0 23
  708.64838 22.0 22
  742.13934 20.0 20
  817.20166 88.0 88
  818.16718 53.0 53
  818.21387 45.0 45
  819.20978 24.0 24
  859.94476 18.0 18
  860.3139 18.0 18
  861.17749 534.0 533
  861.21777 141.0 141
//

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