ACCESSION: MSBNK-RIKEN-PR310696
RECORD_TITLE: Solanidine (not validated); 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-2

CH$NAME: Solanidine (not validated)
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₂₇H₄₃NO
CH$EXACT_MASS: 397.647
CH$SMILES: OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6
CH$IUPAC: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3
CH$LINK: INCHIKEY JVKYZPBMZPJNAJ-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 5.99
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 398.3409

PK$SPLASH: splash10-0002-0009000000-fddcc9513dab17f4dd85
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.06453 19.0 2
  95.08764 24.0 2
  98.0899 31.0 2
  98.09602 113.0 9
  98.10225 19.0 2
  113.3894 18.0 1
  126.12207 18.0 1
  126.12998 23.0 2
  129.06754 23.0 2
  145.55168 18.0 1
  147.11163 20.0 2
  157.10185 21.0 2
  158.03412 20.0 2
  171.11151 24.0 2
  175.11008 29.0 2
  175.14301 22.0 2
  182.27455 17.0 1
  186.14607 20.0 2
  195.12138 17.0 1
  197.13171 24.0 2
  198.74251 21.0 2
  209.12276 41.0 3
  214.15823 17.0 1
  221.7345 20.0 2
  230.38245 38.0 3
  230.41328 17.0 1
  231.66463 18.0 1
  240.23663 20.0 2
  245.87823 24.0 2
  290.18411 26.0 2
  328.26001 30.0 2
  339.28796 17.0 1
  381.90781 19.0 2
  383.28073 17.0 1
  383.3074 48.0 4
  396.28653 30.0 2
  396.33154 20.0 2
  396.3501 37.0 3
  397.32196 58.0 5
  397.3353 103.0 8
  397.51981 25.0 2
  397.88229 18.0 1
  397.9201 17.0 1
  398.25348 21.0 2
  398.27216 41.0 3
  398.29144 146.0 12
  398.3082 132.0 11
  398.3403 12395.0 999
  398.38419 59.0 5
  398.40692 18.0 1
//