ACCESSION: MSBNK-RIKEN_NPDepo-NGA01591
RECORD_TITLE: Aconosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$NAME: Aconosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₅NO₄
CH$EXACT_MASS: 377.5286
CH$SMILES: CCN1C[C@@H]2CCC(OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)C(CC23)[C@@H]14
CH$IUPAC: InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13?,14?,15?,16-,17?,18?,19-,20+,21-,22?/m0/s1
CH$LINK: CAS 38839-95-1
CH$LINK: CHEMSPIDER 148761 10179266
CH$LINK: INCHIKEY VCOQRRVEIUTMFC-QMSLHRSGSA-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$SPLASH: splash10-004i-0009000000-f91f1ff42d1a3925222a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  377.4 0.92 0
  377.5 2.61 2
  377.6 5.37 5
  377.7 9.43 9
  377.8 16.76 16
  377.9 30.35 30
  378.0 50.63 50
  378.1 73.29 73
  378.2 91.52 91
  378.3 100.0 99
  378.4 95.97 95
  378.5 78.68 78
  378.6 51.3 51
  378.7 22.68 22
  378.8 3.25 3
//