ACCESSION: MSBNK-RIKEN_NPDepo-NGA01886
RECORD_TITLE: Convoline; 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$NAME: Convoline
CH$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$SPLASH: splash10-0a6r-3908000000-0ca3f34be1cb1901d0d2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  92.3 0.46 0
  92.4 1.67 1
  92.5 4.16 4
  92.6 8.07 8
  92.7 13.49 13
  92.8 20.42 20
  92.9 27.95 27
  93.0 33.92 33
  93.1 36.36 36
  93.2 35.05 35
  93.3 30.67 30
  93.4 23.42 23
  93.5 14.06 14
  93.6 5.27 5
  93.7 0.11 0
  125.3 1.22 1
  125.4 4.06 4
  125.5 8.97 8
  125.6 16.64 16
  125.7 28.73 28
  125.8 45.87 45
  125.9 64.65 64
  126.0 78.86 78
  126.1 84.43 84
  126.2 81.87 81
  126.3 72.82 72
  126.4 57.07 57
  126.5 35.69 35
  126.6 14.58 14
  126.7 1.06 1
  164.6 2.09 2
  164.7 3.51 3
  164.8 5.5 5
  164.9 7.63 7
  165.0 9.19 9
  165.1 9.7 9
  165.2 9.29 9
  165.3 8.13 8
  165.4 6.13 6
  165.5 3.47 3
  307.3 1.01 1
  307.4 3.17 3
  307.5 6.64 6
  307.6 11.9 11
  307.7 21.14 21
  307.8 36.93 36
  307.9 58.48 58
  308.0 80.13 80
  308.1 95.14 95
  308.2 100.0 99
  308.3 93.8 93
  308.4 76.03 75
  308.5 49.08 49
  308.6 21.33 21
  308.7 3.08 3
//