ACCESSION: MSBNK-RIKEN_NPDepo-NGA01638
RECORD_TITLE: Convolamine; 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$NAME: Convolamine
CH$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$SPLASH: splash10-0a4i-0509000000-0b0d9eaaa43e2c51360f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  92.6 1.74 1
  92.7 3.09 3
  92.8 4.83 4
  92.9 6.68 6
  93.0 8.12 8
  93.1 8.72 8
  93.2 8.41 8
  93.3 7.33 7
  93.4 5.5 5
  93.5 3.15 3
  123.3 0.68 0
  123.4 2.02 2
  123.5 4.39 4
  123.6 8.24 8
  123.7 14.67 14
  123.8 24.61 24
  123.9 37.14 37
  124.0 48.98 48
  124.1 56.31 56
  124.2 57.28 57
  124.3 52.28 52
  124.4 42.21 42
  124.5 28.28 28
  124.6 13.67 13
  124.7 2.92 2
  305.4 1.54 1
  305.5 4.08 4
  305.6 8.33 8
  305.7 16.12 16
  305.8 30.5 30
  305.9 52.03 51
  306.0 75.62 75
  306.1 93.23 93
  306.2 100.0 99
  306.3 95.92 95
  306.4 81.86 81
  306.5 58.58 58
  306.6 30.96 30
  306.7 8.41 8
  306.8 0.0 0
//