ACCESSION: MSBNK-RIKEN_NPDepo-NGA00732
RECORD_TITLE: Anthranoyllycoctonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)C(O)([C@@H](OC)C32)[C@@H]14
CH$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-MQKBBZEOSA-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$SPLASH: splash10-000i-0000090000-1556861367a575e53cf0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  586.3 0.65 0
  586.4 2.19 2
  586.5 5.17 5
  586.6 9.49 9
  586.7 15.3 15
  586.8 23.84 23
  586.9 36.74 36
  587.0 53.97 53
  587.1 72.72 72
  587.2 88.83 88
  587.3 98.87 98
  587.4 100.0 99
  587.5 89.16 89
  587.6 65.84 65
  587.7 36.3 36
  587.8 11.52 11
  587.9 0.54 0
//