MassBank MassBank Search Contents Download

MassBank Record: PR310671

Oleanane -2H, + 2O, 1COOH, O-Hex-Pen, O-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310671
RECORD_TITLE: Oleanane -2H, + 2O, 1COOH, O-Hex-Pen, O-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$NAME: Oleanane -2H, + 2O, 1COOH, O-Hex-Pen, O-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 929.107
CH$SMILES: O=C(OC1OC(CO)C(O)C(O)C1(O))C68(CCC(C)(C)CC8(C5=CCC4C7(C)(CCC(OC3OCC(O)C(OC2OC(CO)C(O)C(O)C2(O))C3(O))C(C)(C)C7(CCC4(C)C5(C)CC6(O)))))
CH$IUPAC: InChI=1S/C47H76O18/c1-42(2)14-15-47(41(59)65-40-35(57)33(55)31(53)25(19-49)62-40)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-38-36(58)37(23(50)20-60-38)64-39-34(56)32(54)30(52)24(18-48)61-39/h8,22-40,48-58H,9-20H2,1-7H3
CH$LINK: INCHIKEY DYJBTUINEBYYQT-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 6.06
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 929.5109

PK$SPLASH: splash10-052b-0021940403-3336cf12dfb63654b6c2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  141.01555 17.0 309
  211.19379 17.0 309
  268.21381 17.0 309
  287.22266 19.0 345
  381.2951 28.0 509
  422.32797 23.0 418
  439.36542 25.0 454
  441.37961 24.0 436
  455.36346 28.0 509
  456.37088 37.0 672
  458.38464 21.0 381
  478.22726 19.0 345
  479.8345 23.0 418
  549.4209 24.0 436
  585.42859 22.0 400
  598.36969 55.0 999
  633.3963 18.0 327
  711.40607 18.0 327
  762.42651 17.0 309
  765.29547 33.0 599
  796.46136 22.0 400
  927.49841 17.0 309
  927.53613 26.0 472
  929.46448 18.0 327
  929.48944 18.0 327
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze