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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00107

Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00107
RECORD_TITLE: Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0190000000-ae23e7b9e80c096d5bca
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  187.5 2.36 2
  187.6 4.22 4
  187.7 7.67 7
  187.8 12.26 12
  187.9 16.66 16
  188.0 19.75 19
  188.1 21.2 21
  188.2 20.96 20
  188.3 18.59 18
  188.4 13.81 13
  188.5 7.66 7
  188.6 2.37 2
  215.4 1.96 1
  215.5 3.63 3
  215.6 6.53 6
  215.7 11.89 11
  215.8 19.87 19
  215.9 28.71 28
  216.0 35.87 35
  216.1 39.66 39
  216.2 39.46 39
  216.3 34.85 34
  216.4 25.91 25
  216.5 14.61 14
  216.6 4.8 4
  229.7 1.97 1
  229.8 3.47 3
  229.9 5.23 5
  230.0 6.69 6
  230.1 7.4 7
  230.2 7.32 7
  230.3 6.56 6
  230.4 5.1 5
  230.5 3.08 3
  245.7 1.94 1
  245.8 3.42 3
  245.9 5.13 5
  246.0 6.46 6
  246.1 7.11 7
  246.2 7.09 7
  246.3 6.39 6
  246.4 4.86 4
  246.5 2.74 2
  257.4 1.36 1
  257.5 2.53 2
  257.6 4.63 4
  257.7 8.82 8
  257.8 15.61 15
  257.9 23.72 23
  258.0 30.66 30
  258.1 34.47 34
  258.2 34.74 34
  258.3 31.5 31
  258.4 24.53 24
  258.5 14.74 14
  258.6 5.33 5
  258.7 0.01 0
  275.3 1.2 1
  275.4 3.62 3
  275.5 6.98 6
  275.6 12.22 12
  275.7 23.03 23
  275.8 42.22 42
  275.9 66.53 66
  276.0 87.54 87
  276.1 98.89 98
  276.2 100.0 99
  276.3 91.81 91
  276.4 73.34 73
  276.5 46.14 46
  276.6 18.73 18
  276.7 1.56 1
//

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