ACCESSION: MSBNK-RIKEN_NPDepo-NGA02063
RECORD_TITLE: Convolicine; 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: 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$SPLASH: splash10-0w29-0900000000-200bd8e579cad5490fc8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  59.7 2.19 2
  59.8 3.47 3
  59.9 4.78 4
  60.0 5.68 5
  60.1 5.91 5
  60.2 5.48 5
  60.3 4.56 4
  60.4 3.27 3
  92.6 1.57 1
  92.7 2.74 2
  92.8 4.38 4
  92.9 6.21 6
  93.0 7.73 7
  93.1 8.47 8
  93.2 8.23 8
  93.3 7.01 7
  93.4 4.97 4
  93.5 2.61 2
  109.3 0.54 0
  109.4 3.0 2
  109.5 8.24 8
  109.6 17.64 17
  109.7 32.54 32
  109.8 52.34 52
  109.9 72.92 72
  110.0 88.31 88
  110.1 94.55 94
  110.2 91.28 91
  110.3 79.67 79
  110.4 60.67 60
  110.5 37.0 36
  110.6 15.01 14
  110.7 1.74 1
  151.3 1.1 1
  151.4 3.71 3
  151.5 8.43 8
  151.6 16.58 16
  151.7 30.25 30
  151.8 49.84 49
  151.9 71.71 71
  152.0 89.56 89
  152.1 99.04 98
  152.2 100.0 99
  152.3 93.19 93
  152.4 77.06 76
  152.5 51.52 51
  152.6 23.47 23
  152.7 3.48 3
//