ACCESSION: MSBNK-RIKEN_NPDepo-NGA02015
RECORD_TITLE: Na-Desacetylisoretuline; 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: Monoterpenoid indole alkaloids, Bisindole alkaloids, Indole alkaloids

CH$NAME: Na-Desacetylisoretuline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₂₄N₂O
CH$EXACT_MASS: 296.4159
CH$SMILES: C/C=C1/CN2CCC34c5ccccc5NC3[C@H](CO)[C@H]1CC24
CH$IUPAC: InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2-/t13-,14+,17?,18?,19?/m0/s1
CH$LINK: INCHIKEY GNFMIIWVXDLWDU-QDWGTDOJSA-N

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$SPLASH: splash10-0002-0090000000-50af7945056cf37321cb
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107.7 2.32 2
  107.8 3.64 3
  107.9 5.1 5
  108.0 6.25 6
  108.1 6.73 6
  108.2 6.5 6
  108.3 5.7 5
  108.4 4.39 4
  108.5 2.72 2
  296.4 0.74 0
  296.5 3.12 3
  296.6 7.83 7
  296.7 15.87 15
  296.8 28.9 28
  296.9 47.67 47
  297.0 69.4 69
  297.1 88.23 88
  297.2 99.15 99
  297.3 100.0 99
  297.4 89.33 89
  297.5 66.54 66
  297.6 36.71 36
  297.7 10.96 10
  297.8 0.0 0
//