ACCESSION: MSBNK-RIKEN_NPDepo-NGA00372
RECORD_TITLE: Bucharaine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Bucharaine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₂₅NO₄
CH$EXACT_MASS: 331.4154
CH$SMILES: C/C(=C\COc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O
CH$IUPAC: InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
CH$LINK: CAS 21059-47-2
CH$LINK: CHEMSPIDER 4495379
CH$LINK: INCHIKEY PBWIOAMUZKICDN-JLHYYAGUSA-N
CH$LINK: COMPTOX DTXSID50416758
CH$LINK: PUBCHEM CID:5338262

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$SPLASH: splash10-03di-0901000000-b75f7713a5a6d7576b5a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  161.2 1.03 1
  161.3 2.78 2
  161.4 5.94 5
  161.5 10.41 10
  161.6 17.83 17
  161.7 31.82 31
  161.8 53.54 53
  161.9 77.43 77
  162.0 94.47 94
  162.1 100.0 99
  162.2 94.96 94
  162.3 80.53 80
  162.4 57.02 56
  162.5 29.31 29
  162.6 7.13 7
  162.7 0.0 0
  331.7 2.22 2
  331.8 4.26 4
  331.9 7.28 7
  332.0 10.37 10
  332.1 12.56 12
  332.2 13.42 13
  332.3 12.85 12
  332.4 10.71 10
  332.5 7.2 7
  332.6 3.34 3
//