ACCESSION: MSBNK-RIKEN_NPDepo-NGA01909
RECORD_TITLE: Methyllycaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
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$NAME: Methyllycaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₇H₅₀N₂O₁₀
CH$EXACT_MASS: 682.8185
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C(OC)C23)C14
CH$IUPAC: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30?,33?,34+,35-,36+,37-/m1/s1
CH$LINK: CAS 21019-30-7
CH$LINK: CHEMSPIDER 4450894
CH$LINK: INCHIKEY XLTANAWLDBYGFU-OQXBGOKZSA-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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000009000-35a9009e436aa3d7806e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  682.4 1.39 1
  682.5 3.09 3
  682.6 5.81 5
  682.7 10.65 10
  682.8 20.05 20
  682.9 35.46 35
  683.0 54.38 54
  683.1 71.66 71
  683.2 84.46 84
  683.3 93.88 93
  683.4 100.0 99
  683.5 97.77 97
  683.6 81.4 81
  683.7 52.91 52
  683.8 23.31 23
  683.9 3.73 3
//