ACCESSION: MSBNK-RIKEN_NPDepo-NGA01592
RECORD_TITLE: Aconosine; 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$NAME: Aconosine
CH$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$SPLASH: splash10-004i-0009000000-8fe4ad658dee5704a91f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  345.5 0.64 0
  345.6 2.08 2
  345.7 5.15 5
  345.8 10.03 10
  345.9 16.37 16
  346.0 23.16 23
  346.1 29.25 29
  346.2 34.03 33
  346.3 36.64 36
  346.4 34.78 34
  346.5 26.56 26
  346.6 14.17 14
  346.7 3.43 3
  377.4 0.37 0
  377.5 1.64 1
  377.6 4.57 4
  377.7 9.63 9
  377.8 18.0 17
  377.9 32.36 32
  378.0 53.49 53
  378.1 76.5 76
  378.2 93.64 93
  378.3 100.0 99
  378.4 93.59 93
  378.5 73.52 73
  378.6 43.68 43
  378.7 15.27 15
  378.8 0.27 0
//