ACCESSION: MSBNK-RIKEN_NPDepo-NGA01988
RECORD_TITLE: Dubinine; 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$NAME: Dubinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₁₉NO₅
CH$EXACT_MASS: 317.3447
CH$SMILES: COc1c2c(nc3ccccc13)OC([C@@](C)(O)COC(C)=O)C2
CH$IUPAC: InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3/t14?,17-/m0/s1
CH$LINK: CAS 23092-72-0
CH$LINK: INCHIKEY ICXADQHBWHLSCI-JRZJBTRGSA-N
CH$LINK: PUBCHEM CID:16397343

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$SPLASH: splash10-014r-0590000000-71285658c7ce2d3bb704
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  129.6 1.77 1
  129.7 2.96 2
  129.8 4.57 4
  129.9 6.24 6
  130.0 7.45 7
  130.1 7.93 7
  130.2 7.67 7
  130.3 6.64 6
  130.4 4.81 4
  130.5 2.56 2
  157.6 1.84 1
  157.7 3.21 3
  157.8 5.16 5
  157.9 7.3 7
  158.0 8.93 8
  158.1 9.58 9
  158.2 9.19 9
  158.3 7.87 7
  158.4 5.71 5
  158.5 3.12 3
  187.3 0.92 0
  187.4 3.27 3
  187.5 7.44 7
  187.6 13.85 13
  187.7 23.88 23
  187.8 38.48 38
  187.9 55.66 55
  188.0 70.45 70
  188.1 78.12 78
  188.2 76.84 76
  188.3 66.77 66
  188.4 48.99 48
  188.5 27.33 27
  188.6 8.76 8
  188.7 0.03 0
  201.6 1.83 1
  201.7 3.21 3
  201.8 5.49 5
  201.9 8.26 8
  202.0 10.57 10
  202.1 11.6 11
  202.2 11.13 11
  202.3 9.32 9
  202.4 6.49 6
  202.5 3.32 3
  207.6 1.56 1
  207.7 2.71 2
  207.8 4.33 4
  207.9 6.12 6
  208.0 7.6 7
  208.1 8.39 8
  208.2 8.34 8
  208.3 7.29 7
  208.4 5.25 5
  208.5 2.74 2
  215.3 0.53 0
  215.4 2.58 2
  215.5 6.94 6
  215.6 14.55 14
  215.7 26.71 26
  215.8 44.31 44
  215.9 65.71 65
  216.0 85.84 85
  216.1 98.61 98
  216.2 100.0 99
  216.3 88.44 88
  216.4 65.09 65
  216.5 36.04 36
  216.6 11.45 11
  216.7 0.14 0
  229.6 1.87 1
  229.7 3.49 3
  229.8 5.89 5
  229.9 8.73 8
  230.0 11.29 11
  230.1 12.87 12
  230.2 13.24 13
  230.3 12.27 12
  230.4 9.8 9
  230.5 6.13 6
  230.6 2.44 2
  239.7 1.95 1
  239.8 3.18 3
  239.9 4.59 4
  240.0 5.84 5
  240.1 6.62 6
  240.2 6.76 6
  240.3 6.13 6
  240.4 4.64 4
  240.5 2.61 2
  257.5 1.45 1
  257.6 2.98 2
  257.7 5.45 5
  257.8 8.92 8
  257.9 13.03 13
  258.0 16.85 16
  258.1 19.38 19
  258.2 19.97 19
  258.3 18.2 18
  258.4 13.96 13
  258.5 8.12 8
  258.6 2.79 2
//