ACCESSION: MSBNK-RIKEN_NPDepo-NGA00723
RECORD_TITLE: Convolidine; 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: 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$SPLASH: splash10-004i-0190000000-17fe26bda126bcae3f20
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  92.6 1.67 1
  92.7 2.84 2
  92.8 4.78 4
  92.9 7.14 7
  93.0 9.01 9
  93.1 9.74 9
  93.2 9.42 9
  93.3 8.32 8
  93.4 6.39 6
  93.5 3.8 3
  109.6 2.02 2
  109.7 3.63 3
  109.8 6.0 5
  109.9 8.64 8
  110.0 10.77 10
  110.1 11.86 11
  110.2 11.72 11
  110.3 10.34 10
  110.4 7.79 7
  110.5 4.55 4
  110.6 1.62 1
  277.3 1.18 1
  277.4 3.29 3
  277.5 6.36 6
  277.6 10.71 10
  277.7 19.03 19
  277.8 34.85 34
  277.9 57.68 57
  278.0 80.82 80
  278.1 96.13 96
  278.2 100.0 99
  278.3 92.81 92
  278.4 75.07 74
  278.5 48.83 48
  278.6 21.55 21
  278.7 3.38 3
//