ACCESSION: MSBNK-RIKEN_NPDepo-NGA02013
RECORD_TITLE: Na-Desacetylisoretuline; 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: 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$SPLASH: splash10-0002-0090000000-cfe047b4e9c4bee3c6a2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  296.4 0.87 0
  296.5 3.24 3
  296.6 7.81 7
  296.7 15.63 15
  296.8 28.49 28
  296.9 47.24 47
  297.0 69.1 69
  297.1 88.12 88
  297.2 99.17 99
  297.3 100.0 99
  297.4 89.18 89
  297.5 66.34 66
  297.6 36.74 36
  297.7 11.24 11
  297.8 0.18 0
//