ACCESSION: MSBNK-RIKEN_NPDepo-NGA00722
RECORD_TITLE: Convolidine; 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: 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$SPLASH: splash10-004i-4490000000-69b3aa771eb9e3d0bc70
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  92.3 1.17 1
  92.4 2.55 2
  92.5 4.66 4
  92.6 8.3 8
  92.7 15.1 15
  92.8 25.77 25
  92.9 37.96 37
  93.0 47.12 47
  93.1 50.32 50
  93.2 48.07 48
  93.3 41.86 41
  93.4 31.93 31
  93.5 19.15 19
  93.6 7.15 7
  93.7 0.36 0
  109.4 1.72 1
  109.5 3.49 3
  109.6 6.36 6
  109.7 11.43 11
  109.8 19.61 19
  109.9 29.68 29
  110.0 38.27 38
  110.1 42.37 42
  110.2 41.61 41
  110.3 37.0 36
  110.4 28.95 28
  110.5 18.18 18
  110.6 7.57 7
  110.7 0.74 0
  150.6 2.04 2
  150.7 3.67 3
  150.8 5.92 5
  150.9 8.15 8
  151.0 9.5 9
  151.1 9.61 9
  151.2 8.68 8
  151.3 6.9 6
  151.4 4.41 4
  151.5 1.83 1
  277.3 1.57 1
  277.4 3.66 3
  277.5 6.43 6
  277.6 10.45 10
  277.7 18.64 18
  277.8 34.3 34
  277.9 56.61 56
  278.0 79.28 79
  278.1 94.92 94
  278.2 100.0 99
  278.3 94.02 93
  278.4 76.75 76
  278.5 50.27 50
  278.6 22.44 22
  278.7 3.26 3
//