ACCESSION: MSBNK-RIKEN_NPDepo-NGA01084
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$SMILES: C=C1[C@H]2C[C@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3CC2=O)[C@@H]1O
CH$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+/m1/s1
CH$LINK: CAS 509-24-0
CH$LINK: CHEMSPIDER 16736029
CH$LINK: INCHIKEY CBOSLVQFGANWTL-NQZGNCTHSA-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$SPLASH: splash10-0006-0009000000-8c32df3d319ec5801fcf
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  339.4 1.17 1
  339.5 3.23 3
  339.6 7.05 7
  339.7 13.81 13
  339.8 25.17 25
  339.9 41.86 41
  340.0 62.08 62
  340.1 81.43 81
  340.2 95.11 95
  340.3 100.0 99
  340.4 93.93 93
  340.5 75.24 75
  340.6 46.76 46
  340.7 18.34 18
  340.8 0.87 0
  357.5 1.58 1
  357.6 2.97 2
  357.7 5.2 5
  357.8 9.46 9
  357.9 17.23 17
  358.0 28.25 28
  358.1 39.67 39
  358.2 47.91 47
  358.3 50.83 50
  358.4 47.51 47
  358.5 37.54 37
  358.6 22.85 22
  358.7 8.63 8
  358.8 0.2 0
//