MassBank Record: PR300803



 O-Acetylsolasodine; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR300803
RECORD_TITLE: O-Acetylsolasodine; 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: registered in RIKEN PlaSMA

CH$NAME: O-Acetylsolasodine CH$COMPOUND_CLASS: Spirosolanes and derivatives CH$FORMULA: C29H45NO3 CH$EXACT_MASS: 455.683 CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1 CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3 CH$LINK: INCHIKEY MCQNPWNREVNWDQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.160717 AC$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$FOCUSED_ION: PRECURSOR_M/Z 456.3472208
PK$SPLASH: splash10-0a4i-0621900000-059d1d698eae8570c86d PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 70.06686 19.0 19 81.0712 12.0 12 93.07087 10.0 10 95.08733 15.0 15 96.08354 6.0 6 99.0811 5.0 5 105.07097 12.0 12 107.08614 32.0 32 109.10226 71.0 71 114.0926 49.0 49 119.08594 8.0 8 121.10202 48.0 48 123.11745 22.0 22 124.1132 54.0 54 126.12867 98.0 98 127.11326 11.0 11 129.07115 5.0 5 131.08823 18.0 18 133.10185 52.0 52 135.1199 9.0 9 143.08705 37.0 37 145.10258 32.0 32 147.11798 89.0 89 148.12151 15.0 15 149.13243 39.0 39 157.10193 195.0 195 158.10556 27.0 27 159.11687 52.0 52 161.13319 9.0 9 171.11842 31.0 31 173.13289 17.0 17 183.11609 14.0 14 185.13058 10.0 10 197.13412 33.0 33 199.15027 6.0 6 211.15012 20.0 20 213.16551 13.0 13 224.15408 5.0 5 225.16672 18.0 18 226.1684 5.0 5 251.18245 6.0 6 253.19604 320.0 320 254.19991 81.0 81 255.20326 8.0 8 313.21698 27.0 27 378.31717 167.0 167 379.30472 20.0 20 379.32254 46.0 46 380.3241 7.0 7 396.32785 43.0 43 397.33261 12.0 12 438.33755 356.0 356 439.34082 119.0 119 440.34357 26.0 26 456.29663 6.0 6 456.34784 1000.0 999 456.40912 14.0 14 //

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