ACCESSION: MSBNK-RIKEN_NPDepo-NGA02061
RECORD_TITLE: Convolicine; 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: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Convolicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.3877
CH$SMILES: COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC
CH$IUPAC: InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3
CH$LINK: CAS 72994-86-6
CH$LINK: INCHIKEY HZEOENYXYFFKIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3788763

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$SPLASH: splash10-0udi-0904000000-ceb7ace0a1e9bc49f78e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  109.5 1.9 1
  109.6 3.59 3
  109.7 6.15 6
  109.8 9.64 9
  109.9 13.51 13
  110.0 16.73 16
  110.1 18.47 18
  110.2 18.45 18
  110.3 16.6 16
  110.4 12.84 12
  110.5 7.72 7
  110.6 2.9 2
  151.3 0.91 0
  151.4 3.21 3
  151.5 7.63 7
  151.6 15.41 15
  151.7 28.38 28
  151.8 47.34 47
  151.9 69.67 69
  152.0 89.22 89
  152.1 100.0 99
  152.2 99.8 99
  152.3 89.07 88
  152.4 68.47 68
  152.5 41.2 41
  152.6 15.59 15
  152.7 0.79 0
  333.4 1.42 1
  333.5 3.19 3
  333.6 6.45 6
  333.7 12.55 12
  333.8 22.43 22
  333.9 35.37 35
  334.0 48.75 48
  334.1 59.23 59
  334.2 64.22 64
  334.3 61.88 61
  334.4 50.96 50
  334.5 32.95 32
  334.6 13.97 13
  334.7 1.27 1
//