ACCESSION: MSBNK-RIKEN_NPDepo-NGA01885
RECORD_TITLE: Convoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-002f-9800000000-55e0aafa536767ed7f6f
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  66.7 2.18 2
  66.8 3.53 3
  66.9 4.98 4
  67.0 6.01 6
  67.1 6.3 6
  67.2 5.88 5
  67.3 4.94 4
  67.4 3.6 3
  76.6 1.87 1
  76.7 3.08 3
  76.8 4.72 4
  76.9 6.49 6
  77.0 7.83 7
  77.1 8.38 8
  77.2 8.02 8
  77.3 6.72 6
  77.4 4.59 4
  77.5 2.24 2
  90.5 2.08 2
  90.6 3.81 3
  90.7 6.28 6
  90.8 9.37 9
  90.9 12.63 12
  91.0 15.25 15
  91.1 16.44 16
  91.2 15.76 15
  91.3 13.18 13
  91.4 9.05 9
  91.5 4.5 4
  91.6 1.09 1
  92.2 0.95 0
  92.3 2.3 2
  92.4 5.81 5
  92.5 12.09 12
  92.6 21.58 21
  92.7 35.9 35
  92.8 56.21 56
  92.9 78.82 78
  93.0 95.31 95
  93.1 100.0 99
  93.2 94.47 94
  93.3 82.24 82
  93.4 63.4 63
  93.5 38.76 38
  93.6 15.21 15
  93.7 1.32 1
  125.2 0.28 0
  125.3 1.68 1
  125.4 5.01 5
  125.5 10.13 10
  125.6 17.38 17
  125.7 28.34 28
  125.8 43.97 43
  125.9 61.84 61
  126.0 76.49 76
  126.1 83.3 83
  126.2 81.26 81
  126.3 71.47 71
  126.4 54.8 54
  126.5 33.4 33
  126.6 13.14 13
  126.7 1.07 1
  164.4 1.69 1
  164.5 3.5 3
  164.6 6.34 6
  164.7 10.8 10
  164.8 16.99 16
  164.9 23.58 23
  165.0 28.4 28
  165.1 30.24 30
  165.2 29.31 29
  165.3 25.75 25
  165.4 19.24 19
  165.5 10.73 10
  165.6 3.2 3
  181.5 1.39 1
  181.6 2.53 2
  181.7 4.27 4
  181.8 6.43 6
  181.9 8.51 8
  182.0 10.01 9
  182.1 10.65 10
  182.2 10.28 10
  182.3 8.76 8
  182.4 6.2 6
  182.5 3.31 3
  307.8 2.9 2
  307.9 4.45 4
  308.0 5.91 5
  308.1 6.82 6
  308.2 7.19 7
  308.3 7.12 7
  308.4 6.3 6
  308.5 4.41 4
  308.6 2.02 2
//