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MassBank Record: PR308898

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

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

ACCESSION: PR308898
RECORD_TITLE: Medicagenic acid base + O-HexA; 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$NAME: Medicagenic acid base + O-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C36H54O12
CH$EXACT_MASS: 678.816
CH$SMILES: O=C(O)C6OC(OC5C(O)CC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CCC3(C(=O)O)(CCC12(C)))))C5(C(=O)O)(C)))C(O)C(O)C6(O)
CH$IUPAC: InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)
CH$LINK: INCHIKEY QOOMNXCRAXXTJZ-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 7.26
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 677.3536

PK$SPLASH: splash10-004i-0300009000-1c10af3f521a1fc2e92e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.01144 44.0 10
  72.99192 24.0 5
  87.01104 27.0 6
  89.01955 17.0 4
  89.02575 68.0 16
  101.02399 73.0 17
  113.02393 130.0 30
  131.03108 20.0 5
  131.03813 25.0 6
  133.01041 39.0 9
  157.01405 23.0 5
  175.02438 40.0 9
  176.73668 20.0 5
  178.03853 21.0 5
  193.03514 1241.0 283
  194.03767 106.0 24
  255.1095 28.0 6
  287.56143 35.0 8
  344.56299 18.0 4
  384.26889 18.0 4
  447.67087 19.0 4
  501.87781 27.0 6
  502.33777 21.0 5
  677.35461 4379.0 999
  677.40967 22.0 5
//

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