ACCESSION: MSBNK-RIKEN_NPDepo-NGA01552
RECORD_TITLE: Subcusine; 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$NAME: Subcusine
CH$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$SPLASH: splash10-000i-0000900000-bbd33037148dc618da14
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  419.7 1.43 1
  419.8 2.48 2
  419.9 4.17 4
  420.0 6.49 6
  420.1 8.98 8
  420.2 10.89 10
  420.3 11.57 11
  420.4 10.76 10
  420.5 8.57 8
  420.6 5.45 5
  420.7 2.36 2
  437.4 1.64 1
  437.5 3.57 3
  437.6 6.66 6
  437.7 11.95 11
  437.8 21.56 21
  437.9 37.11 37
  438.0 57.28 57
  438.1 77.53 77
  438.2 92.83 92
  438.3 100.0 99
  438.4 96.92 96
  438.5 81.77 81
  438.6 56.04 55
  438.7 27.48 27
  438.8 6.33 6
  438.9 0.0 0
//