ACCESSION: MSBNK-RIKEN_NPDepo-NGA00579
RECORD_TITLE: Aconitine; 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$NAME: Aconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₄H₄₇NO₁₁
CH$EXACT_MASS: 645.7538
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
CH$LINK: CAS 302-27-2
CH$LINK: CHEMSPIDER 214292
CH$LINK: INCHIKEY XFSBVAOIAHNAPC-DIOAZWHVSA-N
CH$LINK: PUBCHEM CID:6323706

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$SPLASH: splash10-0002-0000009000-55a7003668bb5d75cf4c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  645.2 1.82 1
  645.3 3.7 3
  645.4 6.63 6
  645.5 10.75 10
  645.6 16.79 16
  645.7 26.42 26
  645.8 40.99 40
  645.9 59.61 59
  646.0 78.7 78
  646.1 93.5 93
  646.2 100.0 99
  646.3 95.75 95
  646.4 80.45 80
  646.5 57.05 56
  646.6 32.02 31
  646.7 12.4 12
  646.8 1.69 1
//