ACCESSION: MSBNK-RIKEN_NPDepo-NGA02016
RECORD_TITLE: Na-Desacetylisoretuline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-052b-0970000000-4bc6763430fbb7fcfacf
PK$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
//