MassBank Record: NGA02016



 Na-Desacetylisoretuline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02016
RECORD_TITLE: Na-Desacetylisoretuline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-052b-0970000000-4bc6763430fbb7fcfacf PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 105.7 1.98 1 105.8 3.23 3 105.9 4.44 4 106.0 5.12 5 106.1 5.18 5 106.2 4.88 4 106.3 4.34 4 106.4 3.43 3 107.3 1.96 1 107.4 4.87 4 107.5 10.78 10 107.6 20.61 20 107.7 35.2 35 107.8 54.09 54 107.9 74.22 74 108.0 90.21 90 108.1 97.36 97 108.2 94.4 94 108.3 82.5 82 108.4 62.89 62 108.5 38.25 38 108.6 15.19 15 108.7 1.32 1 137.7 2.31 2 137.8 3.47 3 137.9 4.68 4 138.0 5.62 5 138.1 6.09 6 138.2 6.02 6 138.3 5.38 5 138.4 4.12 4 138.5 2.43 2 143.5 1.8 1 143.6 3.22 3 143.7 5.4 5 143.8 8.19 8 143.9 11.09 11 144.0 13.4 13 144.1 14.59 14 144.2 14.45 14 144.3 12.84 12 144.4 9.72 9 144.5 5.7 5 144.6 2.09 2 296.4 1.25 1 296.5 4.11 4 296.6 9.09 9 296.7 16.86 16 296.8 29.55 29 296.9 48.53 48 297.0 70.54 70 297.1 88.89 88 297.2 99.09 98 297.3 100.0 99 297.4 89.74 89 297.5 66.55 66 297.6 35.8 35 297.7 9.77 9 297.8 0.02 0 //