ACCESSION: MSBNK-RIKEN_NPDepo-NGA01637
RECORD_TITLE: Convolamine; 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: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Convolamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₃NO₄
CH$EXACT_MASS: 305.3772
CH$SMILES: COc1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1OC
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13+,14+
CH$LINK: CAS 500-56-1
CH$LINK: CHEMSPIDER 372165
CH$LINK: INCHIKEY AEFPCFUCFQBXDQ-WDNDVIMCSA-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$SPLASH: splash10-00di-4901000000-604551004a5c0c7badda
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  90.7 2.3 2
  90.8 3.65 3
  90.9 5.05 5
  91.0 6.05 6
  91.1 6.34 6
  91.2 5.95 5
  91.3 5.01 5
  91.4 3.58 3
  92.3 0.85 0
  92.4 2.32 2
  92.5 4.88 4
  92.6 9.09 9
  92.7 15.77 15
  92.8 24.96 24
  92.9 34.96 34
  93.0 42.84 42
  93.1 46.36 46
  93.2 45.06 45
  93.3 39.24 39
  93.4 29.31 29
  93.5 17.02 17
  93.6 6.13 6
  93.7 0.2 0
  123.3 1.46 1
  123.4 4.07 4
  123.5 8.51 8
  123.6 16.08 16
  123.7 29.09 29
  123.8 48.39 48
  123.9 70.73 70
  124.0 89.76 89
  124.1 100.0 99
  124.2 99.76 99
  124.3 90.1 90
  124.4 72.25 72
  124.5 48.18 48
  124.6 23.34 23
  124.7 5.22 5
  124.8 0.0 0
  305.7 2.31 2
  305.8 4.02 4
  305.9 6.53 6
  306.0 9.53 9
  306.1 12.18 12
  306.2 13.49 13
  306.3 12.91 12
  306.4 10.46 10
  306.5 6.78 6
  306.6 3.03 3
//