This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_NPDepo-NGA00641

O-Acetylsolasodine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
150.0200.0250.0300.0350.0400.0450.0500.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00641
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000900000-58bfbe136525e9852058
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  156.7 2.45 2
  156.8 4.03 4
  156.9 5.84 5
  157.0 7.06 7
  157.1 7.15 7
  157.2 6.43 6
  157.3 5.4 5
  157.4 4.05 4
  157.5 2.31 2
  252.7 1.99 1
  252.8 3.34 3
  252.9 5.71 5
  253.0 8.78 8
  253.1 11.43 11
  253.2 12.57 12
  253.3 12.02 12
  253.4 10.18 10
  253.5 7.35 7
  253.6 4.0 3
  253.7 1.17 1
  437.7 1.51 1
  437.8 2.66 2
  437.9 4.49 4
  438.0 6.9 6
  438.1 9.63 9
  438.2 12.26 12
  438.3 14.07 14
  438.4 14.1 14
  438.5 11.78 11
  438.6 7.65 7
  438.7 3.31 3
  455.4 1.62 1
  455.5 3.16 3
  455.6 5.68 5
  455.7 10.03 10
  455.8 18.2 18
  455.9 32.13 32
  456.0 51.38 51
  456.1 72.22 72
  456.2 89.64 89
  456.3 99.69 99
  456.4 100.0 99
  456.5 89.02 88
  456.6 67.04 66
  456.7 39.0 38
  456.8 14.1 14
  456.9 0.56 0
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo