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MassBank Record: MSBNK-RIKEN-PR307562

Sennoside B; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307562
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$SPLASH: splash10-00dr-0095400000-631e4cb3174482823036
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  102.02383 12.0 12
  107.05175 11.0 11
  134.05653 17.0 17
  188.55745 14.0 14
  213.05388 12.0 12
  223.04289 11.0 11
  224.04694 1000.0 999
  225.05101 125.0 125
  225.06384 28.0 28
  239.07028 10.0 10
  244.89954 10.0 10
  247.90358 11.0 11
  251.06766 11.0 11
  253.05173 11.0 11
  265.04471 11.0 11
  266.06339 50.0 50
  267.07227 30.0 30
  268.03433 37.0 37
  268.04739 22.0 22
  269.03851 12.0 12
  269.07565 10.0 10
  280.03711 11.0 11
  281.03101 10.0 10
  281.0578 11.0 11
  282.05771 26.0 26
  315.78479 10.0 10
  324.06656 13.0 13
  386.08676 137.0 137
  386.10147 610.0 609
  387.09009 14.0 14
  387.11203 88.0 88
  388.09973 19.0 19
  389.09506 11.0 11
  403.2666 11.0 11
  419.07867 20.0 20
  419.09903 12.0 12
  422.08087 10.0 10
  430.0947 12.0 12
  431.06351 15.0 15
  431.08563 33.0 33
  431.10889 10.0 10
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  446.08133 12.0 12
  447.07922 64.0 64
  447.12848 11.0 11
  448.09885 166.0 166
  449.09995 123.0 123
  450.0733 33.0 33
  450.09528 31.0 31
  450.11163 23.0 23
  450.12762 12.0 12
  451.10925 11.0 11
  464.06604 11.0 11
  472.30063 11.0 11
  473.07974 11.0 11
  474.06909 12.0 12
  475.05643 10.0 10
  475.10904 12.0 12
  476.10986 12.0 12
  491.09961 11.0 11
  492.09073 11.0 11
  493.09293 22.0 22
  493.11792 12.0 12
  494.09183 11.0 11
  517.09583 16.0 16
  536.10468 14.0 14
  537.09454 10.0 10
  543.68604 11.0 11
  568.17407 13.0 13
  593.14392 13.0 13
  610.13373 11.0 11
  610.15796 33.0 33
  612.16315 10.0 10
  637.14282 14.0 14
  639.12152 10.0 10
  654.12506 25.0 25
  654.15466 11.0 11
  655.09521 14.0 14
  656.12866 11.0 11
  773.19843 11.0 11
//

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