ACCESSION: MSBNK-RIKEN_NPDepo-NGA02062
RECORD_TITLE: Convolicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0900000000-34fbd3a00037a9dda89f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  109.4 1.39 1
  109.5 3.49 3
  109.6 6.99 6
  109.7 12.25 12
  109.8 19.48 19
  109.9 27.79 27
  110.0 34.92 34
  110.1 38.65 38
  110.2 38.31 38
  110.3 34.19 34
  110.4 26.47 26
  110.5 16.14 16
  110.6 6.25 6
  110.7 0.54 0
  151.3 1.0 0
  151.4 3.29 3
  151.5 7.29 7
  151.6 14.13 14
  151.7 26.07 26
  151.8 44.6 44
  151.9 67.5 67
  152.0 88.31 88
  152.1 100.0 99
  152.2 99.5 99
  152.3 87.58 87
  152.4 66.37 66
  152.5 39.87 39
  152.6 15.6 15
  152.7 1.35 1
  333.7 2.17 2
  333.8 3.86 3
  333.9 6.05 6
  334.0 8.32 8
  334.1 10.09 10
  334.2 10.93 10
  334.3 10.5 10
  334.4 8.59 8
  334.5 5.51 5
  334.6 2.32 2
//