MassBank Record: NGA04544



 Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04544
RECORD_TITLE: Lappaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 584.71608 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: PUBCHEM CID:3749 CH$LINK: INCHIKEY NWBWCXBPKTTZNQ-GZGPSRNVSA-N
AC$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 //