ACCESSION: MSBNK-RIKEN_NPDepo-NGA04542
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$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$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$SPLASH: splash10-03di-0900001000-a82a727d40b93eb25aad
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  159.2 3.97 3
  159.3 5.62 5
  159.4 6.46 6
  159.5 8.12 8
  159.6 21.12 21
  159.7 44.63 44
  159.8 67.36 67
  159.9 80.82 80
  160.0 90.14 90
  160.1 100.0 99
  160.2 99.57 99
  160.3 76.41 76
  160.4 38.69 38
  160.5 10.43 10
  160.6 0.0 0
  421.9 4.03 4
  422.0 6.49 6
  422.1 10.12 10
  422.2 13.45 13
  422.3 14.19 14
  422.4 11.37 11
  422.5 6.79 6
  628.8 2.93 2
  628.9 5.39 5
  629.0 10.99 10
  629.1 20.33 20
  629.2 28.47 28
  629.3 27.66 27
  629.4 17.13 17
  629.5 5.43 5
//