MassBank Record: PR300823



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

ACCESSION: PR300823
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-0621900000-5385fe7493082e4ef8fc PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 70.06531 18.0 18 81.0705 9.0 9 93.0702 5.0 5 95.08553 11.0 11 96.08028 6.0 6 105.07052 8.0 8 107.08669 28.0 28 109.10207 74.0 74 114.09272 41.0 41 117.07192 6.0 6 119.0864 12.0 12 121.10139 48.0 48 123.11874 17.0 17 124.11239 55.0 55 126.12884 102.0 102 127.1129 12.0 12 127.12905 10.0 10 129.07179 7.0 7 131.08649 28.0 28 133.10204 54.0 54 135.1176 11.0 11 143.08809 36.0 36 145.10158 36.0 36 147.11752 88.0 88 148.11995 11.0 11 149.13359 45.0 45 150.13748 6.0 6 151.11263 7.0 7 157.10213 196.0 196 158.10591 29.0 29 159.11832 49.0 49 161.13469 14.0 14 171.11731 39.0 39 172.11931 5.0 5 173.13388 21.0 21 183.11673 11.0 11 185.13351 15.0 15 187.1515 6.0 6 197.1252 7.0 7 197.13503 26.0 26 198.14003 6.0 6 211.14934 17.0 17 213.16414 15.0 15 225.16397 20.0 20 253.19614 321.0 321 254.20032 75.0 75 313.21545 21.0 21 378.315 156.0 156 379.31842 60.0 60 380.3154 6.0 6 396.32843 50.0 50 397.32996 7.0 7 438.28311 10.0 10 438.33667 342.0 342 439.34009 139.0 139 440.34805 24.0 24 456.34775 1000.0 999 456.40985 13.0 13 //

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