MassBank Record: NGA02015



 Na-Desacetylisoretuline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02015
RECORD_TITLE: Na-Desacetylisoretuline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 296.41593 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 //