ACCESSION: MSBNK-RIKEN_NPDepo-NGA04544
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0a4i-0900000000-72d9624d53ad47497e2a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  115.4 1.25 1
  115.5 2.69 2
  115.6 6.02 6
  115.7 10.82 10
  115.8 14.18 14
  115.9 13.06 13
  116.0 8.0 7
  116.1 2.78 2
  159.2 0.34 0
  159.3 2.03 2
  159.4 6.87 6
  159.5 19.35 19
  159.6 43.71 43
  159.7 75.51 75
  159.8 99.05 98
  159.9 99.33 99
  160.0 76.71 76
  160.1 46.2 46
  160.2 22.78 22
  160.3 10.61 10
  160.4 5.69 5
  160.5 2.89 2
  421.5 1.85 1
  421.6 4.82 4
  421.7 9.07 9
  421.8 12.06 12
  421.9 11.64 11
  422.0 8.69 8
  422.1 6.03 6
  422.2 4.8 4
//