ACCESSION: MSBNK-RIKEN_NPDepo-NGA04372
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0900212000-54b7144f14dbfe2769c8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  159.6 1.1 1
  159.7 4.67 4
  159.8 22.82 22
  159.9 55.62 55
  160.0 88.78 88
  160.1 99.92 99
  160.2 79.29 79
  160.3 41.05 41
  160.4 9.4 9
  160.5 0.37 0
  421.5 1.54 1
  421.6 5.39 5
  421.7 13.8 13
  421.8 23.44 23
  421.9 27.15 27
  422.0 22.48 22
  582.7 2.72 2
  582.8 6.34 6
  582.9 12.26 12
  583.0 18.19 18
  583.1 19.91 19
  583.2 15.34 15
  583.3 7.52 7
  583.4 1.69 1
  628.6 2.66 2
  628.7 5.89 5
  628.8 11.22 11
  628.9 16.56 16
  629.0 19.08 19
  629.1 18.57 18
  629.2 17.13 17
  629.3 15.21 15
  629.4 11.39 11
  629.5 5.88 5
//