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MassBank Record: MSBNK-RIKEN-PR310666

Hederagenin base + O-HexA-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR310666
RECORD_TITLE: Hederagenin base + O-HexA-Hex; 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$NAME: Hederagenin base + O-HexA-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H66O15
CH$EXACT_MASS: 810.975
CH$SMILES: O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C(=O)O)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O)
CH$IUPAC: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)
CH$LINK: INCHIKEY JDGKHHCYVKBIIT-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 POSITIVE
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 7.55
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 811.4472

PK$SPLASH: splash10-03di-0220911060-dc31eb4fd9fc3566b586
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  99.04125 22.0 39
  109.10464 17.0 30
  127.04092 21.0 37
  161.14406 19.0 33
  163.05638 19.0 33
  163.06358 35.0 62
  177.16521 37.0 65
  178.16512 17.0 30
  187.15286 23.0 41
  190.16014 20.0 35
  195.18134 18.0 32
  201.16502 41.0 72
  203.17291 18.0 32
  207.1532 31.0 55
  207.18279 20.0 35
  219.17252 22.0 39
  227.17595 20.0 35
  229.18999 17.0 30
  247.18721 25.0 44
  250.19098 30.0 53
  259.20114 20.0 35
  329.22971 19.0 33
  329.24313 18.0 32
  369.29544 17.0 30
  409.34448 119.0 210
  410.26752 19.0 33
  410.34021 35.0 62
  411.35974 29.0 51
  428.34924 20.0 35
  437.33545 131.0 231
  437.37045 41.0 72
  438.3476 80.0 141
  439.35147 23.0 41
  453.31451 31.0 55
  455.35123 127.0 224
  455.36719 56.0 99
  456.37067 37.0 65
  472.32742 34.0 60
  474.36908 18.0 32
  514.72827 17.0 30
  523.39056 17.0 30
  567.37103 33.0 58
  567.39624 21.0 37
  567.46356 17.0 30
  568.38733 26.0 46
  613.36511 18.0 32
  616.35834 18.0 32
  631.1936 19.0 33
  631.36212 18.0 32
  633.39343 20.0 35
  649.37817 17.0 30
  810.36743 21.0 37
  811.44952 567.0 999
//

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