ACCESSION: MSBNK-RIKEN_NPDepo-NGA01888
RECORD_TITLE: Convoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Convoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₁NO₅
CH$EXACT_MASS: 307.3495
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3O)cc1OC
CH$IUPAC: InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3/t11-,12+,13?
CH$LINK: CAS 89783-61-9
CH$LINK: CHEMSPIDER 391304
CH$LINK: INCHIKEY QKXIPWXFQDIWOM-FUNVUKJBSA-N
CH$LINK: PUBCHEM CID:933382

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$SPLASH: splash10-0a4i-0009000000-4b0d9b61b55065dcb174
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  307.3 0.72 0
  307.4 2.65 2
  307.5 5.93 5
  307.6 11.33 11
  307.7 20.84 20
  307.8 36.3 36
  307.9 56.71 56
  308.0 77.52 77
  308.1 93.21 93
  308.2 100.0 99
  308.3 95.33 95
  308.4 77.28 77
  308.5 48.55 48
  308.6 19.29 19
  308.7 1.04 1
//