ACCESSION: MSBNK-RIKEN_NPDepo-NGA04541
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$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$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$SPLASH: splash10-0bt9-0900223000-02529d4bca1df5ec381c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  159.2 0.98 0
  159.3 2.28 2
  159.4 8.66 8
  159.5 21.29 21
  159.6 35.95 35
  159.7 49.9 49
  159.8 67.51 67
  159.9 89.09 89
  160.0 99.65 99
  160.1 83.16 83
  160.2 45.94 45
  160.3 12.08 12
  160.4 0.1 0
  421.4 2.48 2
  421.5 3.98 3
  421.6 6.13 6
  421.7 8.4 8
  421.8 9.91 9
  421.9 10.67 10
  422.0 12.64 12
  422.1 17.07 17
  422.2 20.75 20
  422.3 18.72 18
  422.4 11.2 11
  422.5 3.9 3
  582.7 0.45 0
  582.8 5.91 5
  582.9 20.92 20
  583.0 36.12 36
  583.1 37.69 37
  583.2 23.78 23
  583.3 7.17 7
  583.4 0.48 0
  628.6 1.76 1
  628.7 2.92 2
  628.8 6.08 6
  628.9 11.85 11
  629.0 18.76 18
  629.1 24.14 24
  629.2 27.6 27
  629.3 30.07 30
  629.4 29.27 29
  629.5 22.07 22
  629.6 10.45 10
  629.7 2.15 2
//