ACCESSION: MSBNK-RIKEN_NPDepo-CB000198
RECORD_TITLE: Songorine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Songorine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₁NO₃
CH$EXACT_MASS: 357.4973
CH$SMILES: C=C1[C@@H]2C[C@]3(C(CC2=O)[C@@]24C(O)CC[C@@]5(C)CN(CC)C2[C@@H]3CC54)[C@@H]1O
CH$IUPAC: InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15?,16?,17?,18?,19+,20-,21-,22-/m0/s1
CH$LINK: CAS 509-24-0
CH$LINK: CHEMSPIDER 16736029
CH$LINK: INCHIKEY CBOSLVQFGANWTL-VTXPNNKDSA-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$SPLASH: splash10-0a4i-0009000000-aa2335eb374b2320459c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  101.1000 212990.1563 22
  221.2000 216840.4688 23
  339.5000 727118.5000 79
  339.6000 1550348.2500 170
  339.7000 2159362.5000 238
  339.8000 2518955.2500 278
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  340.3000 2192790.0000 242
  340.4000 2078127.6250 229
  340.5000 1655180.5000 182
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  341.0000 508119.6250 55
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  341.5000 399670.1875 43
  357.4000 594109.1875 64
  357.5000 3186744.5000 352
  357.6000 6638399.5000 735
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  360.6000 240671.3594 25
//