ACCESSION: MSBNK-RIKEN_NPDepo-NGA01083
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$SMILES: C=C1[C@H]2C[C@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3CC2=O)[C@@H]1O
CH$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$SPLASH: splash10-0a4i-0009000000-2e0bcb1f89f5f35ccb5c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  339.7 2.06 2
  339.8 3.59 3
  339.9 6.0 5
  340.0 9.13 9
  340.1 12.14 12
  340.2 14.13 14
  340.3 14.66 14
  340.4 13.54 13
  340.5 10.58 10
  340.6 6.25 6
  340.7 2.14 2
  357.4 1.13 1
  357.5 2.67 2
  357.6 4.88 4
  357.7 8.31 8
  357.8 14.72 14
  357.9 26.41 26
  358.0 44.11 44
  358.1 65.51 65
  358.2 86.1 86
  358.3 100.0 99
  358.4 99.99 99
  358.5 81.33 81
  358.6 48.97 48
  358.7 17.46 17
  358.8 1.15 1
//