ACCESSION: MSBNK-RIKEN_NPDepo-NGA00105
RECORD_TITLE: Dubinidine; 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: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Dubinidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₁₇NO₄
CH$EXACT_MASS: 275.307
CH$SMILES: COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
CH$IUPAC: InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
CH$LINK: CAS 22964-77-8
CH$LINK: CHEMSPIDER 391202
CH$LINK: INCHIKEY NETGEQWGGLFVRL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30331995
CH$LINK: PUBCHEM CID:442897

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$SPLASH: splash10-014r-0950000000-59e32dc558f522a271c9
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  129.4 2.24 2
  129.5 3.25 3
  129.6 5.9 5
  129.7 10.8 10
  129.8 17.11 17
  129.9 22.73 22
  130.0 25.98 25
  130.1 26.56 26
  130.2 24.85 24
  130.3 20.82 20
  130.4 14.49 14
  130.5 7.3 7
  130.6 1.77 1
  157.5 2.19 2
  157.6 4.31 4
  157.7 7.94 7
  157.8 12.59 12
  157.9 17.04 17
  158.0 19.99 19
  158.1 20.85 20
  158.2 19.82 19
  158.3 17.02 17
  158.4 12.29 12
  158.5 6.45 6
  158.6 1.59 1
  169.6 2.49 2
  169.7 3.99 3
  169.8 6.21 6
  169.9 8.57 8
  170.0 10.46 10
  170.1 11.47 11
  170.2 11.32 11
  170.3 9.66 9
  170.4 6.58 6
  170.5 3.07 3
  173.7 2.2 2
  173.8 3.92 3
  173.9 5.7 5
  174.0 6.75 6
  174.1 7.03 7
  174.2 6.86 6
  174.3 6.1 6
  174.4 4.37 4
  174.5 2.08 2
  175.8 2.63 2
  175.9 4.0 3
  176.0 5.3 5
  176.1 6.06 6
  176.2 6.05 6
  176.3 5.27 5
  176.4 3.87 3
  176.5 2.13 2
  185.6 2.19 2
  185.7 4.08 4
  185.8 6.8 6
  185.9 9.58 9
  186.0 11.52 11
  186.1 12.22 12
  186.2 11.61 11
  186.3 9.59 9
  186.4 6.39 6
  186.5 2.99 2
  187.2 0.83 0
  187.3 2.38 2
  187.4 5.23 5
  187.5 9.97 9
  187.6 18.63 18
  187.7 33.24 33
  187.8 52.77 52
  187.9 72.66 72
  188.0 87.72 87
  188.1 95.0 94
  188.2 93.44 93
  188.3 81.79 81
  188.4 59.8 59
  188.5 32.39 32
  188.6 9.34 9
  188.7 0.02 0
  201.7 2.69 2
  201.8 4.68 4
  201.9 7.19 7
  202.0 9.36 9
  202.1 10.45 10
  202.2 10.2 10
  202.3 8.68 8
  202.4 6.14 6
  202.5 3.22 3
  215.2 0.71 0
  215.3 2.16 2
  215.4 4.61 4
  215.5 8.34 8
  215.6 14.78 14
  215.7 26.52 26
  215.8 45.06 45
  215.9 67.68 67
  216.0 87.85 87
  216.1 99.5 99
  216.2 100.0 99
  216.3 88.65 88
  216.4 66.08 66
  216.5 37.45 37
  216.6 12.59 12
  216.7 0.14 0
  224.7 1.7 1
  224.8 3.04 3
  224.9 4.4 4
  225.0 5.22 5
  225.1 5.4 5
  225.2 5.17 5
  225.3 4.62 4
  225.4 3.57 3
//