ACCESSION: MSBNK-RIKEN_NPDepo-NGA02064
RECORD_TITLE: Convolicine; 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: 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$SPLASH: splash10-03di-1900000000-08a013f33dd71cd49383
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.6 2.02 2
  59.7 3.24 3
  59.8 4.89 4
  59.9 6.66 6
  60.0 8.01 8
  60.1 8.49 8
  60.2 7.96 7
  60.3 6.52 6
  60.4 4.43 4
  60.5 2.18 2
  92.5 1.79 1
  92.6 3.53 3
  92.7 6.26 6
  92.8 10.04 10
  92.9 14.15 14
  93.0 17.11 17
  93.1 17.9 17
  93.2 16.76 16
  93.3 14.41 14
  93.4 11.0 10
  93.5 6.67 6
  93.6 2.54 2
  109.3 1.34 1
  109.4 3.48 3
  109.5 7.8 7
  109.6 15.74 15
  109.7 29.03 29
  109.8 48.25 48
  109.9 70.7 70
  110.0 90.02 89
  110.1 100.0 99
  110.2 98.7 98
  110.3 87.49 87
  110.4 67.73 67
  110.5 42.02 41
  110.6 17.3 17
  110.7 2.04 2
  151.5 1.93 1
  151.6 3.93 3
  151.7 7.18 7
  151.8 11.71 11
  151.9 16.89 16
  152.0 21.46 21
  152.1 24.13 24
  152.2 24.28 24
  152.3 22.02 21
  152.4 17.52 17
  152.5 11.26 11
  152.6 4.88 4
  152.7 0.56 0
//