ACCESSION: MSBNK-RIKEN_NPDepo-NGA01985
RECORD_TITLE: Dubinine; 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$NAME: Dubinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₁₉NO₅
CH$EXACT_MASS: 317.3447
CH$SMILES: COc1c2c(nc3ccccc13)OC([C@@](C)(O)COC(C)=O)C2
CH$IUPAC: InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3/t14?,17-/m0/s1
CH$LINK: CAS 23092-72-0
CH$LINK: INCHIKEY ICXADQHBWHLSCI-JRZJBTRGSA-N
CH$LINK: PUBCHEM CID:16397343

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$SPLASH: splash10-014i-0009000000-eceeb71f130b14dd007e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  257.6 1.46 1
  257.7 2.66 2
  257.8 4.42 4
  257.9 6.55 6
  258.0 8.5 8
  258.1 9.69 9
  258.2 9.91 9
  258.3 9.09 9
  258.4 7.16 7
  258.5 4.36 4
  258.6 1.64 1
  317.4 1.44 1
  317.5 4.01 4
  317.6 8.93 8
  317.7 17.92 17
  317.8 32.9 32
  317.9 53.61 53
  318.0 75.71 75
  318.1 92.78 92
  318.2 100.0 99
  318.3 94.7 94
  318.4 75.89 75
  318.5 47.16 47
  318.6 18.68 18
  318.7 1.4 1
//