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MassBank Record: MSBNK-RIKEN-PR308935

Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308935
RECORD_TITLE: Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex; 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: Annotation level-3

CH$NAME: Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C53H86O22
CH$EXACT_MASS: 1075.249
CH$SMILES: CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H86O22/c1-22-31(57)34(60)39(65)45(69-22)72-30-18-48(2,3)17-24-23-9-10-28-50(5)13-12-29(51(6,21-55)27(50)11-14-53(28,8)52(23,7)16-15-49(24,30)4)71-47-42(37(63)36(62)40(73-47)43(66)67)75-46-41(35(61)33(59)26(19-54)70-46)74-44-38(64)32(58)25(56)20-68-44/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)
CH$LINK: INCHIKEY REIWEXDMDVAAEI-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.57
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 1073.556

PK$SPLASH: splash10-00di-9000000000-46c904dc280f919d3749
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.02336 19.0 27
  157.01334 18.0 25
  246.98167 18.0 25
  447.82977 32.0 45
  535.28534 18.0 25
  622.5365 18.0 25
  734.07428 34.0 48
  928.50995 35.0 49
  1073.42542 20.0 28
  1073.54773 710.0 999
  1073.61365 36.0 51
  1073.72644 24.0 34
//

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