ACCESSION: MSBNK-RIKEN_NPDepo-NGA00724
RECORD_TITLE: Convolidine; 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: Formula(Parent): C15H19NO4
COMMENT: Bottle Name:Convolidine
COMMENT: PRIME Parent Name:Convolidine
COMMENT: PRIME in-house No.:V0341
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: (5S,1R)-8-azabicyclo(3.2.1)oct-3-yl 4-hydroxy-3-methoxybenzoate
CH$NAME: Convolidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₁₉NO₄
CH$EXACT_MASS: 277.323
CH$SMILES: COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)ccc1O
CH$IUPAC: InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12+
CH$LINK: CAS 63911-32-0
CH$LINK: CHEMSPIDER 498776
CH$LINK: INCHIKEY GWWGRYGNRKFSSX-GDNZZTSVSA-N

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$SPLASH: splash10-004i-0090000000-7887ec0ddb9fc1560d0d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  277.3 0.94 0
  277.4 2.93 2
  277.5 5.94 5
  277.6 10.69 10
  277.7 20.07 20
  277.8 36.96 36
  277.9 59.7 59
  278.0 81.58 81
  278.1 95.82 95
  278.2 100.0 99
  278.3 94.43 94
  278.4 78.58 78
  278.5 53.28 53
  278.6 25.26 25
  278.7 4.82 4
//