ACCESSION: MSBNK-RIKEN_NPDepo-NGA04371
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-08fr-0900000000-e5ad2c71ce6f67442e55
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  158.9 1.95 1
  159.0 3.97 3
  159.1 7.96 7
  159.2 12.09 12
  159.3 13.37 13
  159.4 9.69 9
  159.5 4.32 4
  159.6 13.17 13
  159.7 39.75 39
  159.8 72.72 72
  159.9 94.66 94
  160.0 100.0 99
  160.1 93.99 93
  160.2 78.21 78
  160.3 51.3 51
  160.4 21.21 21
  160.5 3.41 3
  421.8 3.31 3
  421.9 5.64 5
  422.0 7.72 7
  422.1 9.62 9
  422.2 11.38 11
  422.3 11.39 11
  422.4 8.34 8
  422.5 4.03 4
//