ACCESSION: MSBNK-RIKEN_NPDepo-CB000059
RECORD_TITLE: Convolidine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-75219540d20d7fcd8d12
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  109.5000 295668.2188 35
  109.6000 658047.1250 80
  109.7000 1008895.6250 124
  109.8000 910477.0000 112
  109.9000 1434485.0000 177
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  110.1000 1252883.7500 154
  110.2000 1106284.8750 136
  110.3000 1366127.0000 168
  110.4000 1034220.9375 127
  110.5000 492505.8125 60
  110.8000 208573.7500 24
  123.8000 247282.3906 29
  123.9000 279814.0938 33
  124.0000 177483.2813 21
  124.2000 178306.8594 21
  124.3000 199926.0469 23
  142.1000 241311.3750 28
  142.2000 187366.4063 22
  150.7000 201161.4531 23
  150.8000 210426.8125 25
  150.9000 211662.2031 25
  151.0000 262724.6563 31
  151.1000 235134.4688 28
  151.2000 215162.4531 25
  151.4000 217839.1094 26
  277.4000 1566670.8750 193
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  277.9000 8056134.5000 999
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  292.7000 256959.5469 30
  292.8000 312757.6563 37
  292.9000 257783.1250 30
  293.0000 326552.7813 39
  293.1000 242752.6563 29
  293.2000 207132.4688 24
  293.3000 243370.3594 29
//