ACCESSION: MSBNK-RIKEN_NPDepo-NGA01970
RECORD_TITLE: Confoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0900000000-073d267575a175e4ffbd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  92.6 2.03 2
  92.7 3.4 3
  92.8 5.41 5
  92.9 7.76 7
  93.0 9.62 9
  93.1 10.3 10
  93.2 9.85 9
  93.3 8.58 8
  93.4 6.56 6
  93.5 3.92 3
  109.6 1.58 1
  109.7 2.81 2
  109.8 4.65 4
  109.9 6.81 6
  110.0 8.76 8
  110.1 9.97 9
  110.2 10.14 10
  110.3 9.15 9
  110.4 6.98 6
  110.5 4.04 4
  137.3 0.99 0
  137.4 2.83 2
  137.5 6.62 6
  137.6 14.6 14
  137.7 29.41 29
  137.8 51.07 51
  137.9 74.78 74
  138.0 92.81 92
  138.1 100.0 99
  138.2 96.72 96
  138.3 85.35 85
  138.4 66.32 66
  138.5 41.19 41
  138.6 17.03 17
  138.7 2.32 2
  182.6 2.62 2
  182.7 4.31 4
  182.8 6.65 6
  182.9 9.43 9
  183.0 12.1 12
  183.1 14.0 13
  183.2 14.51 14
  183.3 13.16 13
  183.4 9.94 9
  183.5 5.64 5
  183.6 1.81 1
  319.9 2.37 2
  320.0 3.61 3
  320.1 4.79 4
  320.2 5.45 5
  320.3 5.28 5
  320.4 4.28 4
  320.5 2.7 2
//