ACCESSION: MSBNK-RIKEN_NPDepo-NGA02353
RECORD_TITLE: Lappaconitine; 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$NAME: Lappaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₂H₄₄N₂O₈
CH$EXACT_MASS: 584.7161
CH$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$IUPAC: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23?,24?,25+,26?,27+,29-,30+,31+,32+/m1/s1
CH$LINK: CAS 32854-75-4
CH$LINK: CHEMSPIDER 3749
CH$LINK: INCHIKEY NWBWCXBPKTTZNQ-GZGPSRNVSA-N
CH$LINK: PUBCHEM CID:16464737

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$SPLASH: splash10-000i-0000090000-d6c86624a4f0ff061059
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  355.8 1.85 1
  355.9 3.0 2
  356.0 4.29 4
  356.1 5.46 5
  356.2 6.15 6
  356.3 6.06 6
  356.4 5.03 5
  356.5 3.32 3
  387.9 2.25 2
  388.0 3.45 3
  388.1 4.58 4
  388.2 5.23 5
  388.3 5.2 5
  388.4 4.57 4
  388.5 3.46 3
  388.6 2.08 2
  584.3 0.63 0
  584.4 1.69 1
  584.5 3.83 3
  584.6 7.36 7
  584.7 13.24 13
  584.8 23.34 23
  584.9 38.65 38
  585.0 57.17 57
  585.1 74.83 74
  585.2 88.73 88
  585.3 97.85 97
  585.4 100.0 99
  585.5 90.55 90
  585.6 67.52 67
  585.7 37.29 37
  585.8 11.8 11
  585.9 0.23 0
//