ACCESSION: MSBNK-RIKEN_NPDepo-NGA01887
RECORD_TITLE: Convoline; 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$NAME: Convoline
CH$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$SPLASH: splash10-0a4i-0109000000-54b688903e28278e0c64
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  92.7 2.24 2
  92.8 3.45 3
  92.9 4.8 4
  93.0 5.89 5
  93.1 6.33 6
  93.2 6.06 6
  93.3 5.22 5
  93.4 3.89 3
  93.5 2.26 2
  125.4 1.42 1
  125.5 2.65 2
  125.6 4.47 4
  125.7 7.4 7
  125.8 11.59 11
  125.9 16.17 16
  126.0 19.7 19
  126.1 21.3 21
  126.2 20.87 20
  126.3 18.46 18
  126.4 13.96 13
  126.5 8.09 8
  126.6 2.78 2
  307.3 0.96 0
  307.4 3.4 3
  307.5 7.2 7
  307.6 12.73 12
  307.7 22.07 22
  307.8 37.58 37
  307.9 58.42 58
  308.0 79.38 79
  308.1 94.3 94
  308.2 100.0 99
  308.3 95.44 95
  308.4 79.44 79
  308.5 53.2 53
  308.6 24.48 24
  308.7 3.97 3
//