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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01559

Convolvidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01559
RECORD_TITLE: Convolvidine; 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$NAME: Convolvidine
CH$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$SPLASH: splash10-0a4i-0000009000-a26c35bf1d7ceb891124
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  608.3 1.01 1
  608.4 2.05 2
  608.5 4.3 4
  608.6 8.57 8
  608.7 15.6 15
  608.8 26.38 26
  608.9 41.93 41
  609.0 61.27 61
  609.1 80.19 80
  609.2 93.78 93
  609.3 100.0 99
  609.4 98.34 98
  609.5 86.36 86
  609.6 62.5 62
  609.7 32.58 32
  609.8 8.28 8
  609.9 0.0 0
//

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