ACCESSION: MSBNK-RIKEN_NPDepo-CB000158
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$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
//