ACCESSION: MSBNK-RIKEN_NPDepo-NGA02185
RECORD_TITLE: Songorine; 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: 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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-0006-0009000000-7617b856c1fcf85432db
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  339.4 0.77 0
  339.5 2.41 2
  339.6 5.88 5
  339.7 12.1 12
  339.8 22.26 22
  339.9 37.6 37
  340.0 57.56 57
  340.1 78.16 78
  340.2 93.73 93
  340.3 100.0 99
  340.4 94.38 94
  340.5 75.55 75
  340.6 46.87 46
  340.7 18.44 18
  340.8 0.84 0
  357.5 1.0 0
  357.6 2.54 2
  357.7 5.07 5
  357.8 9.05 9
  357.9 15.33 15
  358.0 24.13 24
  358.1 33.8 33
  358.2 41.41 41
  358.3 44.78 44
  358.4 42.89 42
  358.5 35.17 35
  358.6 22.63 22
  358.7 9.47 9
  358.8 0.99 0
//