ACCESSION: MSBNK-RIKEN_NPDepo-NGA01557
RECORD_TITLE: Convolvidine; 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$NAME: Convolvidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₄H₄₄N₂O₈
CH$EXACT_MASS: 608.7384
CH$SMILES: COc1ccc(C(=O)OC2CC3CCC(C2)N3CCN2C3CCC2CC(OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC
CH$IUPAC: InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3
CH$LINK: CAS 50656-81-0
CH$LINK: INCHIKEY KOCZJZLYLZKBJT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4639600

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$SPLASH: splash10-014i-0009005000-0624d078120d5f5ae9ae
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  317.3 0.63 0
  317.4 2.37 2
  317.5 5.56 5
  317.6 10.65 10
  317.7 20.17 20
  317.8 37.22 37
  317.9 60.55 60
  318.0 83.04 82
  318.1 97.12 97
  318.2 100.0 99
  318.3 92.08 91
  318.4 73.6 73
  318.5 46.9 46
  318.6 19.82 19
  318.7 1.98 1
  608.4 1.81 1
  608.5 3.85 3
  608.6 6.43 6
  608.7 9.04 9
  608.8 12.53 12
  608.9 19.03 19
  609.0 29.42 29
  609.1 41.36 41
  609.2 50.81 50
  609.3 55.0 54
  609.4 52.78 52
  609.5 43.53 43
  609.6 28.41 28
  609.7 12.3 12
  609.8 1.31 1
//