MassBank Record: PR300808



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

ACCESSION: PR300808
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-1900000000-c918b3a10a1f30897f9d PK$NUM_PEAK: 161 PK$PEAK: m/z int. rel.int. 67.05508 91.0 91 68.05212 5.0 5 68.05926 6.0 6 69.06944 19.0 19 69.0755 10.0 10 70.0665 163.0 163 77.04105 8.0 8 79.05465 106.0 106 81.07106 196.0 196 82.07475 16.0 16 83.05148 8.0 8 83.0906 12.0 12 91.05524 178.0 178 92.05904 17.0 17 93.07049 164.0 164 94.06561 18.0 18 94.07685 14.0 14 95.04819 7.0 7 95.06792 8.0 8 95.0748 10.0 10 95.08667 139.0 139 96.08231 25.0 25 96.08798 11.0 11 97.0697 8.0 8 98.09789 32.0 32 105.07004 330.0 330 106.07229 38.0 38 107.08623 229.0 229 108.08202 7.0 7 108.0889 14.0 14 109.06904 6.0 6 109.10159 194.0 194 110.09825 10.0 10 110.10491 31.0 31 111.10572 7.0 7 112.11261 7.0 7 114.0899 21.0 21 114.09628 23.0 23 115.05643 17.0 17 115.09432 5.0 5 117.05962 10.0 10 117.06992 104.0 104 118.07402 24.0 24 119.08608 148.0 148 120.09049 17.0 17 121.09169 15.0 15 121.10231 160.0 160 122.09554 20.0 20 122.10486 12.0 12 122.11156 9.0 9 123.10317 9.0 9 123.1144 13.0 13 123.12402 9.0 9 124.11317 155.0 155 125.11779 24.0 24 126.10783 6.0 6 126.12718 145.0 145 127.05685 6.0 6 127.118 15.0 15 127.13036 12.0 12 128.06253 28.0 28 129.07068 199.0 199 130.06656 7.0 7 130.07521 42.0 42 131.08536 261.0 261 132.08081 5.0 5 132.09001 26.0 26 133.1017 470.0 470 134.1048 52.0 52 135.11461 30.0 30 136.11263 8.0 8 141.06931 64.0 64 141.08392 6.0 6 142.07706 271.0 271 143.08557 243.0 243 144.09091 86.0 86 145.10158 274.0 274 146.10455 38.0 38 147.08846 10.0 10 147.11652 484.0 484 148.1208 48.0 48 149.12054 11.0 11 149.13197 54.0 54 149.13782 26.0 26 150.12872 78.0 78 151.14 8.0 8 152.14253 9.0 9 153.07185 7.0 7 155.07137 8.0 8 155.08557 86.0 86 156.09103 18.0 18 157.06235 6.0 6 157.08282 8.0 8 157.10147 1000.0 999 158.10503 156.0 156 159.11763 283.0 283 160.12064 43.0 43 161.13269 60.0 60 162.12712 24.0 24 162.14034 7.0 7 164.14401 50.0 50 165.14824 5.0 5 167.08376 8.0 8 168.09181 16.0 16 168.09959 9.0 9 169.10052 75.0 75 170.105 14.0 14 171.10576 13.0 13 171.11845 118.0 118 172.12166 15.0 15 173.1329 98.0 98 174.13423 6.0 6 175.1506 9.0 9 181.10172 25.0 25 182.10399 24.0 24 182.11444 11.0 11 183.11665 122.0 122 184.12299 37.0 37 185.13303 80.0 80 186.12097 5.0 5 186.14265 13.0 13 187.14142 6.0 6 187.15192 13.0 13 195.11819 30.0 30 196.12799 17.0 17 197.11305 5.0 5 197.13235 115.0 115 198.13503 29.0 29 198.14389 9.0 9 199.14735 46.0 46 202.15714 10.0 10 202.16527 7.0 7 204.16724 6.0 6 209.13258 26.0 26 210.14146 12.0 12 211.14464 31.0 31 211.15431 42.0 42 212.15347 12.0 12 212.16563 5.0 5 213.15701 13.0 13 216.17659 16.0 16 223.14995 49.0 49 224.13065 6.0 6 224.14806 17.0 17 224.15672 33.0 33 225.16284 47.0 47 226.16533 8.0 8 237.15924 9.0 9 238.15775 7.0 7 238.17279 39.0 39 253.19415 86.0 86 254.19661 7.0 7 362.26529 12.0 12 362.28214 33.0 33 363.28256 16.0 16 363.29846 7.0 7 364.29239 8.0 8 378.31647 233.0 233 379.31799 91.0 91 380.3237 6.0 6 438.32901 5.0 5 //

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