MassBank Record: PR300788



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

ACCESSION: PR300788
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: splash10-0a5a-1900000000-ae9b43d6c901d817c5df PK$NUM_PEAK: 162 PK$PEAK: m/z int. rel.int. 67.04508 6.0 6 67.05598 92.0 92 68.05267 11.0 11 68.06098 8.0 8 69.07085 24.0 24 69.07475 12.0 12 70.06622 163.0 163 71.06267 7.0 7 77.04295 6.0 6 79.055 104.0 104 80.05984 13.0 13 81.07072 171.0 171 82.07396 12.0 12 83.06933 6.0 6 83.0788 5.0 5 83.08672 11.0 11 84.07909 6.0 6 86.10004 5.0 5 91.05494 217.0 217 92.05897 12.0 12 93.07064 215.0 215 94.06275 6.0 6 94.07055 8.0 8 94.07625 6.0 6 95.05088 9.0 9 95.07208 15.0 15 95.08642 141.0 141 96.07852 14.0 14 96.08385 39.0 39 97.07008 8.0 8 98.09885 27.0 27 105.07034 324.0 324 106.07178 24.0 24 106.07753 21.0 21 107.08598 196.0 196 108.08441 8.0 8 108.09116 22.0 22 109.08465 6.0 6 109.10269 222.0 222 110.09431 8.0 8 110.10265 14.0 14 112.11193 5.0 5 114.08452 10.0 10 114.09442 49.0 49 115.05361 37.0 37 117.07106 166.0 166 118.07034 7.0 7 118.07674 14.0 14 119.08659 180.0 180 120.08851 29.0 29 121.10223 199.0 199 122.10303 15.0 15 122.10926 14.0 14 123.10241 6.0 6 123.1171 33.0 33 124.11326 169.0 169 125.09696 5.0 5 125.11479 24.0 24 126.12748 152.0 152 127.1297 26.0 26 128.0533 8.0 8 128.06351 51.0 51 129.05504 6.0 6 129.07108 244.0 244 130.07217 45.0 45 130.08325 9.0 9 131.08641 266.0 266 132.08969 41.0 41 133.07437 8.0 8 133.10147 539.0 538 134.10417 69.0 69 135.118 33.0 33 136.10783 11.0 11 136.11617 6.0 6 138.12718 14.0 14 141.06606 26.0 26 141.07211 58.0 58 142.07828 302.0 302 143.08586 258.0 258 144.09026 62.0 62 145.10176 336.0 336 146.09613 7.0 7 146.10658 27.0 27 147.11789 521.0 520 148.11877 94.0 94 148.12985 15.0 15 149.11995 9.0 9 149.13274 91.0 91 150.12628 49.0 49 151.13252 7.0 7 153.07159 19.0 19 155.08643 104.0 104 156.0938 50.0 50 157.07542 15.0 15 157.10182 1000.0 999 158.09331 13.0 13 158.10643 151.0 151 159.11838 254.0 254 160.12224 47.0 47 161.13364 60.0 60 162.12802 27.0 27 162.13812 10.0 10 163.13423 8.0 8 164.13741 21.0 21 164.14372 39.0 39 165.14812 5.0 5 166.15761 6.0 6 167.08556 8.0 8 168.0943 18.0 18 169.10175 104.0 104 170.10378 12.0 12 171.11696 108.0 108 172.1228 34.0 34 173.13243 91.0 91 174.13547 16.0 16 176.13632 7.0 7 181.09967 15.0 15 181.1084 12.0 12 182.10254 24.0 24 182.11411 6.0 6 183.11778 133.0 133 184.12245 31.0 31 185.13271 67.0 67 186.13664 13.0 13 187.14035 6.0 6 187.15131 8.0 8 188.1573 5.0 5 195.11734 20.0 20 196.1257 25.0 25 196.13368 7.0 7 197.13229 135.0 135 198.12753 5.0 5 198.13992 15.0 15 199.14841 29.0 29 200.15799 6.0 6 203.17526 7.0 7 204.17513 9.0 9 209.12358 20.0 20 209.13376 23.0 23 210.13916 7.0 7 211.15128 76.0 76 212.15164 13.0 13 212.16629 5.0 5 213.1628 11.0 11 213.17389 6.0 6 223.14584 26.0 26 224.15759 69.0 69 225.16359 71.0 71 237.1693 8.0 8 238.17058 44.0 44 239.16861 12.0 12 253.19353 90.0 90 254.19214 7.0 7 254.20241 27.0 27 258.22974 7.0 7 322.24692 7.0 7 348.2706 6.0 6 362.28842 34.0 34 363.2883 10.0 10 378.3175 229.0 229 379.32376 74.0 74 380.31885 5.0 5 //

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