MassBank Record: NGA00641

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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
//