ACCESSION: MSBNK-RIKEN_NPDepo-NGA01969
RECORD_TITLE: Confoline; 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: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Confoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₁NO₅
CH$EXACT_MASS: 319.3606
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C=O)cc1OC
CH$IUPAC: InChI=1S/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14?
CH$LINK: CAS 76971-33-0
CH$LINK: INCHIKEY KKWQKDSIGOIGIK-PBWFPOADSA-N
CH$LINK: PUBCHEM CID:904900

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$SPLASH: splash10-000i-0902000000-8e47e79f6482e5e89c90
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  137.3 0.95 0
  137.4 3.59 3
  137.5 8.63 8
  137.6 17.08 17
  137.7 30.32 30
  137.8 49.0 48
  137.9 70.76 70
  138.0 89.71 89
  138.1 100.0 99
  138.2 99.89 99
  138.3 90.2 90
  138.4 70.85 70
  138.5 43.78 43
  138.6 17.23 17
  138.7 1.39 1
  182.6 2.14 2
  182.7 3.71 3
  182.8 6.18 6
  182.9 9.24 9
  183.0 11.83 11
  183.1 13.05 13
  183.2 12.7 12
  183.3 11.0 10
  183.4 8.06 8
  183.5 4.43 4
  183.6 1.31 1
  319.4 1.05 1
  319.5 2.28 2
  319.6 3.85 3
  319.7 6.15 6
  319.8 10.15 10
  319.9 16.42 16
  320.0 24.1 24
  320.1 31.06 31
  320.2 35.17 35
  320.3 34.82 34
  320.4 29.05 29
  320.5 18.8 18
  320.6 7.84 7
  320.7 0.67 0
//