MassBank Record: CB000158



 O-Acetylsolasodine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000158
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C29H45NO3
COMMENT: Bottle Name:O-Acetylsolasodine
COMMENT: PRIME Parent Name:O-Acetylsolasodine
COMMENT: PRIME in-house No.:V0335
COMMENT: SubCategory_DNP: Steroidal alkaloids, Solanaceous alkaloids

CH$NAME: Spirosol-5-en-3-yl acetate CH$NAME: (9S,13R,26R)-7,9,13,23-tetramethyl-5-oxaspiro(pentacyclo(10.8.0.0(2,9).0(4,8).0(13,18))icosane-6,6'-piperidine)-18-en-16-yl acetate CH$NAME: O-Acetylsolasodine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C29H45NO3 CH$EXACT_MASS: 455.6869 CH$SMILES: CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5O[C@]6(CCC(C)CN6)C(C)C5[C@@]4(C)CCC32)C1 CH$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/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1 CH$LINK: CAS 6159-99-5 CH$LINK: CHEMSPIDER 230521 CH$LINK: INCHIKEY MCQNPWNREVNWDQ-YYQHPOQZSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0000900000-775564982129c55cf67a PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 141.9000 161473.7813 21 142.0000 365016.7188 49 437.7000 202221.9844 26 437.8000 264962.3125 35 437.9000 289596.1563 38 438.0000 271038.2188 36 438.1000 305908.6250 40 438.2000 285039.1875 38 438.3000 282199.4375 37 438.4000 299700.6875 40 438.5000 170719.7344 22 455.4000 906102.3750 123 455.5000 4341696.5000 594 455.6000 4610754.0000 631 455.7000 6756341.0000 926 455.8000 7053730.5000 967 455.9000 7224780.0000 990 456.0000 7156426.5000 981 456.1000 7021171.0000 962 456.2000 7285407.0000 999 456.3000 7254565.0000 994 456.4000 6710771.0000 920 456.5000 6224039.5000 853 456.6000 4167278.7500 571 456.7000 4106189.2500 562 456.8000 4095424.5000 561 456.9000 4046024.7500 554 457.0000 4070658.7500 557 457.1000 3967500.2500 543 457.2000 4287410.5000 587 457.3000 4212782.0000 577 457.4000 4141786.2500 567 457.5000 3466172.0000 474 457.6000 1955186.8750 267 457.7000 1325802.2500 180 457.8000 1247277.7500 170 457.9000 1155082.5000 157 458.0000 1493087.8750 203 458.1000 2822654.7500 386 458.2000 1695045.7500 231 458.3000 892695.8750 121 458.4000 990372.6875 134 458.5000 855513.8750 116 458.6000 343751.0000 46 458.7000 173823.7344 22 459.1000 173955.8438 22 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)