ACCESSION: MSBNK-RIKEN_NPDepo-NGA00370
RECORD_TITLE: Bucharaine; 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$NAME: Bucharaine
CH$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$SPLASH: splash10-03di-0900000000-c0f28af5896f6f21755b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  161.2 1.17 1
  161.3 2.85 2
  161.4 5.65 5
  161.5 10.44 10
  161.6 19.53 19
  161.7 35.31 35
  161.8 56.98 56
  161.9 79.0 78
  162.0 94.46 94
  162.1 100.0 99
  162.2 96.03 95
  162.3 82.87 82
  162.4 60.49 60
  162.5 33.19 33
  162.6 10.15 10
  162.7 0.1 0
//