ACCESSION: MSBNK-RIKEN_NPDepo-NGA00721
RECORD_TITLE: Convolidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-9400000000-341f15fb50e4cb304e30
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  66.7 2.05 2
  66.8 3.26 3
  66.9 4.62 4
  67.0 5.78 5
  67.1 6.42 6
  67.2 6.34 6
  67.3 5.47 5
  67.4 3.93 3
  67.5 2.16 2
  76.5 1.61 1
  76.6 2.75 2
  76.7 4.65 4
  76.8 7.4 7
  76.9 10.37 10
  77.0 12.5 12
  77.1 13.12 13
  77.2 12.25 12
  77.3 10.13 10
  77.4 7.0 6
  77.5 3.52 3
  90.4 1.42 1
  90.5 2.58 2
  90.6 4.62 4
  90.7 8.31 8
  90.8 13.73 13
  90.9 19.51 19
  91.0 23.61 23
  91.1 24.79 24
  91.2 23.16 23
  91.3 19.28 19
  91.4 13.7 13
  91.5 7.49 7
  91.6 2.44 2
  92.2 0.68 0
  92.3 2.25 2
  92.4 5.73 5
  92.5 11.39 11
  92.6 20.07 20
  92.7 33.76 33
  92.8 53.42 53
  92.9 75.6 75
  93.0 92.97 92
  93.1 100.0 99
  93.2 96.84 96
  93.3 85.95 85
  93.4 67.71 67
  93.5 43.02 42
  93.6 18.18 18
  93.7 2.06 2
  109.4 1.81 1
  109.5 3.45 3
  109.6 6.14 6
  109.7 11.23 11
  109.8 19.58 19
  109.9 29.62 29
  110.0 37.85 37
  110.1 41.48 41
  110.2 40.23 40
  110.3 35.25 35
  110.4 27.35 27
  110.5 17.39 17
  110.6 7.67 7
  110.7 1.1 1
  150.3 0.98 0
  150.4 2.2 2
  150.5 4.42 4
  150.6 8.09 8
  150.7 13.4 13
  150.8 20.04 20
  150.9 26.84 26
  151.0 31.93 31
  151.1 33.81 33
  151.2 32.0 31
  151.3 26.6 26
  151.4 18.24 18
  151.5 9.03 9
  151.6 2.06 2
  277.7 1.86 1
  277.8 3.12 3
  277.9 4.82 4
  278.0 6.66 6
  278.1 8.22 8
  278.2 9.05 9
  278.3 8.67 8
  278.4 6.91 6
  278.5 4.22 4
  278.6 1.63 1
//