ACCESSION: MSBNK-RIKEN_NPDepo-NGA00068
RECORD_TITLE: Scopolamine; 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$NAME: Scopolamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.3612
CH$SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1[C@H]1OC21
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16?/m1/s1
CH$LINK: CAS 138-12-5
CH$LINK: CHEMSPIDER 10194106
CH$LINK: INCHIKEY STECJAGHUSJQJN-BAPHQMLMSA-N
CH$LINK: PUBCHEM CID:16399351

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$SPLASH: splash10-000i-1900000000-2349ec0dda0ee6b34608
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  78.6 2.68 2
  78.7 4.53 4
  78.8 7.22 7
  78.9 10.02 10
  79.0 11.95 11
  79.1 12.45 12
  79.2 11.43 11
  79.3 8.98 8
  79.4 5.58 5
  79.5 2.3 2
  83.8 3.41 3
  83.9 5.18 5
  84.0 6.7 6
  84.1 7.37 7
  84.2 6.93 6
  84.3 5.48 5
  84.4 3.45 3
  97.6 4.93 4
  97.7 8.08 8
  97.8 12.54 12
  97.9 16.57 16
  98.0 18.78 18
  98.1 19.01 18
  98.2 17.61 17
  98.3 14.52 14
  98.4 9.75 9
  98.5 4.51 4
  102.4 1.61 1
  102.5 3.17 3
  102.6 6.86 6
  102.7 13.12 13
  102.8 20.94 20
  102.9 28.08 28
  103.0 32.53 32
  103.1 33.56 33
  103.2 31.31 31
  103.3 25.85 25
  103.4 17.64 17
  103.5 8.68 8
  103.6 1.98 1
  109.5 2.91 2
  109.6 4.59 4
  109.7 7.76 7
  109.8 12.68 12
  109.9 18.36 18
  110.0 23.04 23
  110.1 25.33 25
  110.2 24.79 24
  110.3 21.38 21
  110.4 15.41 15
  110.5 8.31 8
  110.6 2.5 2
  120.4 4.38 4
  120.5 5.49 5
  120.6 8.21 8
  120.7 13.71 13
  120.8 21.52 21
  120.9 29.33 29
  121.0 34.78 34
  121.1 37.2 37
  121.2 37.05 37
  121.3 34.15 34
  121.4 27.46 27
  121.5 17.39 17
  121.6 7.18 7
  121.7 0.78 0
  137.2 1.4 1
  137.3 2.95 2
  137.4 5.44 5
  137.5 9.12 9
  137.6 15.62 15
  137.7 28.02 27
  137.8 47.88 47
  137.9 71.61 71
  138.0 91.28 91
  138.1 100.0 99
  138.2 95.67 95
  138.3 79.59 79
  138.4 54.87 54
  138.5 27.84 27
  138.6 7.69 7
  138.7 0.01 0
  155.3 1.28 1
  155.4 2.71 2
  155.5 4.44 4
  155.6 6.94 6
  155.7 11.94 11
  155.8 20.7 20
  155.9 31.7 31
  156.0 41.04 40
  156.1 45.78 45
  156.2 45.88 45
  156.3 42.24 42
  156.4 34.63 34
  156.5 23.16 23
  156.6 10.76 10
  156.7 2.09 2
  303.8 2.88 2
  303.9 4.14 4
  304.0 5.46 5
  304.1 6.51 6
  304.2 6.8 6
  304.3 5.98 5
  304.4 4.19 4
  304.5 2.1 2
//