ACCESSION: MSBNK-RIKEN_NPDepo-NGA01549
RECORD_TITLE: Subcusine; 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$NAME: Subcusine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₄H₃₉NO₆
CH$EXACT_MASS: 437.5815
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@H](C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18+,19-,20?,21?,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 10179302
CH$LINK: INCHIKEY XRARAKHBJHWUHW-SHXAGNJSSA-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$SPLASH: splash10-000i-0000900000-1e8028a032d4e7fbbd99
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  437.3 0.32 0
  437.4 1.53 1
  437.5 3.98 3
  437.6 7.72 7
  437.7 13.19 13
  437.8 22.14 22
  437.9 36.51 36
  438.0 55.93 55
  438.1 76.57 76
  438.2 92.87 92
  438.3 100.0 99
  438.4 94.96 94
  438.5 77.2 77
  438.6 50.5 50
  438.7 23.39 23
  438.8 4.71 4
  438.9 0.0 0
//