ACCESSION: MSBNK-RIKEN_NPDepo-NGA00106
RECORD_TITLE: Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-014i-0290000000-5fa230f267b0055496b9
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  187.3 1.22 1
  187.4 2.95 2
  187.5 5.81 5
  187.6 11.15 11
  187.7 20.67 20
  187.8 33.85 33
  187.9 47.09 47
  188.0 56.41 56
  188.1 60.47 60
  188.2 59.59 59
  188.3 52.92 52
  188.4 39.38 39
  188.5 21.69 21
  188.6 6.5 6
  188.7 0.0 0
  201.7 2.42 2
  201.8 4.16 4
  201.9 6.35 6
  202.0 8.11 8
  202.1 8.87 8
  202.2 8.66 8
  202.3 7.6 7
  202.4 5.58 5
  202.5 2.96 2
  215.2 0.43 0
  215.3 1.91 1
  215.4 4.66 4
  215.5 8.18 8
  215.6 13.37 13
  215.7 23.74 23
  215.8 42.25 42
  215.9 66.19 66
  216.0 87.44 87
  216.1 99.05 98
  216.2 100.0 99
  216.3 91.95 91
  216.4 74.53 74
  216.5 48.4 48
  216.6 20.81 20
  216.7 2.04 2
  217.7 1.88 1
  217.8 3.57 3
  217.9 5.42 5
  218.0 6.72 6
  218.1 7.12 7
  218.2 6.77 6
  218.3 5.82 5
  218.4 4.25 4
  218.5 2.28 2
  229.6 1.29 1
  229.7 2.97 2
  229.8 5.73 5
  229.9 8.84 8
  230.0 11.15 11
  230.1 12.13 12
  230.2 12.09 12
  230.3 11.23 11
  230.4 9.15 9
  230.5 5.76 5
  230.6 2.19 2
  245.7 2.41 2
  245.8 4.08 4
  245.9 6.05 6
  246.0 7.71 7
  246.1 8.61 8
  246.2 8.63 8
  246.3 7.69 7
  246.4 5.75 5
  246.5 3.2 3
  257.4 1.85 1
  257.5 2.99 2
  257.6 4.45 4
  257.7 7.56 7
  257.8 13.7 13
  257.9 22.19 22
  258.0 30.12 30
  258.1 34.7 34
  258.2 34.88 34
  258.3 30.69 30
  258.4 22.63 22
  258.5 12.59 12
  258.6 4.02 4
  275.4 1.81 1
  275.5 3.1 3
  275.6 4.98 4
  275.7 8.59 8
  275.8 14.71 14
  275.9 22.36 22
  276.0 29.17 29
  276.1 33.2 33
  276.2 34.03 33
  276.3 31.73 31
  276.4 25.84 25
  276.5 16.72 16
  276.6 7.13 7
  276.7 0.7 0
//