ACCESSION: MSBNK-RIKEN_NPDepo-NGA01639
RECORD_TITLE: Convolamine; 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$NAME: Convolamine
CH$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$SPLASH: splash10-0a4i-0109000000-e17df1ec25111cb295c0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  123.6 2.41 2
  123.7 3.96 3
  123.8 6.34 6
  123.9 9.28 9
  124.0 12.03 12
  124.1 13.77 13
  124.2 14.15 14
  124.3 13.26 13
  124.4 11.11 11
  124.5 7.73 7
  124.6 3.84 3
  305.3 0.44 0
  305.4 1.82 1
  305.5 4.62 4
  305.6 9.54 9
  305.7 18.48 18
  305.8 33.44 33
  305.9 53.82 53
  306.0 75.2 75
  306.1 91.81 91
  306.2 100.0 99
  306.3 98.43 98
  306.4 85.8 85
  306.5 62.06 61
  306.6 32.87 32
  306.7 8.88 8
  306.8 0.0 0
//