ACCESSION: MSBNK-RIKEN_NPDepo-NGA04370
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
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$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C2CC([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)C2OC
CH$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$LINK: INCHIKEY NWBWCXBPKTTZNQ-FQGVCPELSA-N
CH$LINK: PUBCHEM CID:23010488

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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-08fr-0900100000-10fb1c7a34585490580a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  159.2 0.13 0
  159.3 1.16 1
  159.4 12.57 12
  159.5 44.57 44
  159.6 82.52 82
  159.7 99.17 99
  159.8 84.25 84
  160.0 61.38 61
  160.1 80.28 80
  160.2 87.17 87
  160.3 64.41 64
  160.4 27.65 27
  160.5 2.87 2
  421.8 2.32 2
  421.9 3.97 3
  422.0 9.51 9
  422.1 17.55 17
  422.2 22.98 22
  422.3 21.27 21
  422.4 13.44 13
  422.5 5.31 5
//