ACCESSION: MSBNK-RIKEN_NPDepo-NGA02186
RECORD_TITLE: Songorine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0009000000-d1757b4cb29923b18f75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  339.6 1.35 1
  339.7 2.53 2
  339.8 4.47 4
  339.9 7.54 7
  340.0 11.58 11
  340.1 15.65 15
  340.2 18.59 18
  340.3 19.71 19
  340.4 18.63 18
  340.5 14.99 14
  340.6 9.32 9
  340.7 3.66 3
  357.4 0.32 0
  357.5 1.69 1
  357.6 5.22 5
  357.7 11.48 11
  357.8 20.89 20
  357.9 34.54 34
  358.0 52.98 52
  358.1 73.66 73
  358.2 91.06 90
  358.3 100.0 99
  358.4 97.35 97
  358.5 81.53 81
  358.6 54.6 54
  358.7 25.14 25
  358.8 4.27 4
//