ACCESSION: MSBNK-RIKEN_NPDepo-NGA01987
RECORD_TITLE: Dubinine; 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$NAME: Dubinine
CH$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$SPLASH: splash10-0aor-0192000000-d7aafdbf6d07b1fdb114
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  187.4 1.76 1
  187.5 3.72 3
  187.6 6.91 6
  187.7 12.28 12
  187.8 20.25 20
  187.9 29.38 29
  188.0 36.93 36
  188.1 40.84 40
  188.2 40.28 40
  188.3 34.72 34
  188.4 24.47 24
  188.5 12.38 12
  188.6 2.99 2
  201.6 1.44 1
  201.7 2.73 2
  201.8 4.55 4
  201.9 6.48 6
  202.0 8.0 7
  202.1 8.81 8
  202.2 8.86 8
  202.3 8.05 8
  202.4 6.2 6
  202.5 3.61 3
  215.3 0.36 0
  215.4 1.81 1
  215.5 5.04 5
  215.6 10.96 10
  215.7 20.82 20
  215.8 35.01 34
  215.9 51.36 51
  216.0 65.61 65
  216.1 74.12 74
  216.2 75.33 75
  216.3 68.35 68
  216.4 52.7 52
  216.5 31.34 31
  216.6 11.56 11
  216.7 0.32 0
  229.5 1.13 1
  229.6 2.27 2
  229.7 4.4 4
  229.8 7.68 7
  229.9 11.64 11
  230.0 15.27 15
  230.1 17.6 17
  230.2 18.16 18
  230.3 16.73 16
  230.4 13.16 13
  230.5 8.06 8
  230.6 3.14 3
  239.6 1.53 1
  239.7 2.68 2
  239.8 4.22 4
  239.9 6.04 6
  240.0 7.69 7
  240.1 8.6 8
  240.2 8.46 8
  240.3 7.31 7
  240.4 5.37 5
  240.5 3.03 3
  257.3 0.78 0
  257.4 2.68 2
  257.5 6.34 6
  257.6 12.8 12
  257.7 24.08 24
  257.8 41.87 41
  257.9 64.4 64
  258.0 85.56 85
  258.1 98.54 98
  258.2 100.0 99
  258.3 89.6 89
  258.4 68.35 68
  258.5 40.52 40
  258.6 15.03 15
  258.7 0.82 0
  317.4 1.3 1
  317.5 3.2 3
  317.6 6.03 6
  317.7 10.22 10
  317.8 16.82 16
  317.9 26.25 26
  318.0 36.84 36
  318.1 45.29 45
  318.2 48.89 48
  318.3 46.47 46
  318.4 37.79 37
  318.5 24.3 24
  318.6 10.34 10
  318.7 0.99 0
//