ACCESSION: MSBNK-RIKEN_NPDepo-NGA02356
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0000090000-a8b117450ba2b164371b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  584.3 0.28 0
  584.4 1.37 1
  584.5 4.03 4
  584.6 8.73 8
  584.7 15.82 15
  584.8 26.12 26
  584.9 40.63 40
  585.0 58.69 58
  585.1 77.06 76
  585.2 91.72 91
  585.3 100.0 99
  585.4 99.86 99
  585.5 88.48 88
  585.6 65.17 65
  585.7 35.91 35
  585.8 11.42 11
  585.9 0.0 0
//