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MassBank Record: PR307579

Sennoside B; LC-ESI-QTOF; MS2

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

ACCESSION: PR307579
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$SPLASH: splash10-01p2-0014029240-6bf690c267c41c9938f8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  224.03831 16.0 16
  225.04887 29.0 29
  268.03033 36.0 36
  268.04294 62.0 62
  269.04861 22.0 22
  281.05435 27.0 27
  282.04425 20.0 20
  313.05609 34.0 34
  349.8389 18.0 18
  386.07452 26.0 26
  386.09781 536.0 535
  387.09277 48.0 48
  387.1059 74.0 74
  387.12601 20.0 20
  388.086 24.0 24
  388.10599 16.0 16
  430.10095 18.0 18
  431.08508 19.0 19
  432.09384 15.0 15
  476.11102 17.0 17
  492.0983 16.0 16
  518.06763 15.0 15
  518.98083 17.0 17
  519.07068 17.0 17
  520.08429 15.0 15
  523.59308 15.0 15
  536.10425 17.0 17
  537.08313 160.0 160
  538.08093 31.0 31
  540.10352 20.0 20
  540.39288 15.0 15
  578.08606 25.0 25
  610.15247 15.0 15
  611.17877 23.0 23
  624.13556 21.0 21
  636.14423 20.0 20
  653.15411 15.0 15
  654.13196 31.0 31
  654.15582 16.0 16
  655.14288 89.0 89
  656.12445 16.0 16
  656.14716 50.0 50
  663.10016 20.0 20
  697.15765 15.0 15
  697.17828 20.0 20
  698.11426 54.0 54
  698.15735 45.0 45
  699.1358 1000.0 999
  699.17938 87.0 87
  700.14581 330.0 330
  701.08966 21.0 21
  701.13947 32.0 32
  701.16327 32.0 32
  702.13 22.0 22
  709.40698 17.0 17
  723.11334 15.0 15
  741.14081 16.0 16
  817.19843 84.0 84
  817.22473 32.0 32
  818.15198 16.0 16
  818.19922 15.0 15
  819.18243 15.0 15
  820.46533 16.0 16
  829.2489 21.0 21
  861.12683 23.0 23
  861.19165 588.0 587
//

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