ACCESSION: MSBNK-RIKEN_NPDepo-NGA02385
RECORD_TITLE: Anthranoyllycoctonine; 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$NAME: Anthranoyllycoctonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₂H₄₆N₂O₈
CH$EXACT_MASS: 586.732
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22-,23?,24+,25?,26+,28?,29+,30-,31+,32-/m1/s1
CH$LINK: CAS 22413-78-1
CH$LINK: CHEMSPIDER 390313
CH$LINK: INCHIKEY NNDHDYDFEDRMGH-RCGFYQRGSA-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$SPLASH: splash10-000i-0000090000-5a08b3478ad7fa7a5340
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  586.3 0.59 0
  586.4 1.92 1
  586.5 4.41 4
  586.6 8.16 8
  586.7 13.91 13
  586.8 23.78 23
  586.9 39.49 39
  587.0 59.37 59
  587.1 78.51 78
  587.2 92.58 92
  587.3 100.0 99
  587.4 99.61 99
  587.5 88.71 88
  587.6 66.38 66
  587.7 37.98 37
  587.8 13.51 13
  587.9 0.92 0
//