MassBank Record: PR300783



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

ACCESSION: PR300783
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-e8bcf4cd0eb6af22af9f PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 70.06566 17.0 17 81.07145 17.0 17 93.0722 7.0 7 95.08749 11.0 11 105.07178 9.0 9 107.08652 31.0 31 109.10185 76.0 76 110.10482 7.0 7 114.09239 40.0 40 117.07083 8.0 8 119.08339 5.0 5 121.10262 43.0 43 122.10624 6.0 6 123.11671 17.0 17 124.11244 46.0 46 125.11675 7.0 7 126.12844 91.0 91 127.11292 6.0 6 127.1315 17.0 17 131.08711 26.0 26 133.10234 53.0 53 135.1181 12.0 12 143.08617 36.0 36 145.10222 33.0 33 147.11795 80.0 80 148.12169 13.0 13 149.13315 38.0 38 157.10191 190.0 190 158.10556 32.0 32 159.11758 51.0 51 161.13304 10.0 10 171.11652 34.0 34 173.13324 14.0 14 183.11119 5.0 5 183.11963 7.0 7 185.13165 9.0 9 197.13184 25.0 25 197.13986 8.0 8 211.14923 15.0 15 213.16478 9.0 9 225.16217 19.0 19 253.19565 312.0 312 254.20021 79.0 79 255.2032 8.0 8 313.20703 6.0 6 313.22034 20.0 20 314.22177 8.0 8 378.315 159.0 159 379.31943 66.0 66 396.32553 43.0 43 397.33035 10.0 10 438.33606 344.0 344 439.34036 136.0 136 440.34155 21.0 21 456.28644 7.0 7 456.34741 1000.0 999 456.40848 20.0 20 //

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