ACCESSION: MSBNK-RIKEN_NPDepo-NGA01971
RECORD_TITLE: Confoline; 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: 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$SPLASH: splash10-000i-1900000000-d2a893ce5f13f7e04d90
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  81.7 2.62 2
  81.8 3.99 3
  81.9 5.31 5
  82.0 6.24 6
  82.1 6.6 6
  82.2 6.46 6
  82.3 5.8 5
  82.4 4.45 4
  82.5 2.55 2
  92.4 1.3 1
  92.5 2.88 2
  92.6 5.32 5
  92.7 8.84 8
  92.8 13.76 13
  92.9 19.62 19
  93.0 24.6 24
  93.1 26.73 26
  93.2 25.6 25
  93.3 21.95 21
  93.4 16.39 16
  93.5 9.63 9
  93.6 3.47 3
  109.4 0.94 0
  109.5 2.49 2
  109.6 5.29 5
  109.7 9.43 9
  109.8 14.67 14
  109.9 20.33 20
  110.0 25.17 25
  110.1 27.75 27
  110.2 27.42 27
  110.3 24.59 24
  110.4 19.73 19
  110.5 13.19 13
  110.6 6.23 6
  110.7 1.11 1
  137.3 0.94 0
  137.4 3.24 3
  137.5 8.15 8
  137.6 17.54 17
  137.7 32.95 32
  137.8 53.67 53
  137.9 75.51 75
  138.0 92.34 92
  138.1 100.0 99
  138.2 98.4 98
  138.3 88.55 88
  138.4 69.92 69
  138.5 44.14 44
  138.6 19.24 19
  138.7 4.75 4
  138.9 7.24 7
  139.0 11.53 11
  139.1 13.16 13
  139.2 12.7 12
  139.3 10.96 10
  139.4 8.18 8
  139.5 4.76 4
  139.6 1.72 1
  182.5 1.26 1
  182.6 2.46 2
  182.7 4.34 4
  182.8 6.98 6
  182.9 9.93 9
  183.0 12.37 12
  183.1 13.68 13
  183.2 13.6 13
  183.3 11.96 11
  183.4 8.74 8
  183.5 4.74 4
  183.6 1.43 1
//