MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_NPDepo-NGA00108

Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00108
RECORD_TITLE: Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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 anthranilic acid, Quinoline alkaloids

CH$NAME: Dubinidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H17NO4
CH$EXACT_MASS: 275.307
CH$SMILES: COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
CH$IUPAC: InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
CH$LINK: CAS 22964-77-8
CH$LINK: CHEMSPIDER 391202
CH$LINK: INCHIKEY NETGEQWGGLFVRL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30331995
CH$LINK: PUBCHEM CID:442897

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$SPLASH: splash10-004i-0090000000-8b9fddb22faaf97a3522
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  257.7 1.98 1
  257.8 3.84 3
  257.9 6.31 6
  258.0 8.54 8
  258.1 9.7 9
  258.2 9.45 9
  258.3 7.93 7
  258.4 5.52 5
  258.5 2.87 2
  275.2 0.36 0
  275.3 1.81 1
  275.4 4.25 4
  275.5 7.38 7
  275.6 12.74 12
  275.7 23.86 23
  275.8 42.68 42
  275.9 65.86 65
  276.0 86.15 86
  276.1 97.93 97
  276.2 100.0 99
  276.3 92.39 92
  276.4 73.87 73
  276.5 46.25 46
  276.6 18.42 18
  276.7 1.21 1
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo