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MassBank Record: PR308914

Medicagenic acid base + O-Hex-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR308914
RECORD_TITLE: Medicagenic acid base + O-Hex-Hex; 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: Annotation level-3

CH$NAME: Medicagenic acid base + O-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H66O16
CH$EXACT_MASS: 826.974
CH$SMILES: O=C(O)C7(C)(C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C(O)CC6(C)(C7(CCC4(C)(C6(CC=C3C5CC(C)(C)CCC5(C(=O)O)(CCC34(C)))))))
CH$IUPAC: InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)
CH$LINK: INCHIKEY AFLNGLSTOJPKJJ-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 7.03
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 825.4238

PK$SPLASH: splash10-004i-0300000090-1bef6b5ab087cceca38a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  89.02334 19.0 6
  91.30295 19.0 6
  99.94616 19.0 6
  105.74142 20.0 6
  113.01779 68.0 21
  113.02523 376.0 113
  114.02865 23.0 7
  119.02736 36.0 11
  119.0341 39.0 12
  131.03633 20.0 6
  143.03873 19.0 6
  161.04541 326.0 98
  162.0468 47.0 14
  162.05498 21.0 6
  179.0584 178.0 54
  180.05344 36.0 11
  280.46738 18.0 5
  338.30124 30.0 9
  341.11765 30.0 9
  404.73422 19.0 6
  439.32559 222.0 67
  441.32867 24.0 7
  442.32117 24.0 7
  515.3537 18.0 5
  601.36981 19.0 6
  645.38165 23.0 7
  811.4964 28.0 8
  825.42554 3310.0 999
  825.48346 54.0 16
  825.5553 24.0 7
//

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