ACCESSION: MSBNK-RIKEN_NPDepo-NGA00067
RECORD_TITLE: Scopolamine; 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$NAME: Scopolamine
CH$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$SPLASH: splash10-0a4r-0902000000-7acc5c7a235838e7fe88
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  97.6 1.99 1
  97.7 3.34 3
  97.8 5.22 5
  97.9 7.05 7
  98.0 8.22 8
  98.1 8.45 8
  98.2 7.77 7
  98.3 6.17 6
  98.4 3.83 3
  102.7 2.42 2
  102.8 3.9 3
  102.9 5.2 5
  103.0 5.84 5
  103.1 5.68 5
  103.2 4.91 4
  103.3 3.74 3
  109.6 2.29 2
  109.7 3.84 3
  109.8 6.18 6
  109.9 8.73 8
  110.0 10.54 10
  110.1 11.07 11
  110.2 10.48 10
  110.3 9.02 9
  110.4 6.66 6
  110.5 3.69 3
  120.4 2.39 2
  120.5 3.91 3
  120.6 6.73 6
  120.7 11.6 11
  120.8 18.08 18
  120.9 24.23 24
  121.0 28.06 28
  121.1 28.95 28
  121.2 27.42 27
  121.3 23.7 23
  121.4 17.55 17
  121.5 9.83 9
  121.6 3.06 3
  137.2 1.64 1
  137.3 4.3 4
  137.4 7.94 7
  137.5 12.28 12
  137.6 19.29 19
  137.7 32.49 32
  137.8 52.7 52
  137.9 75.2 75
  138.0 92.43 92
  138.1 99.48 99
  138.2 95.69 95
  138.3 81.94 81
  138.4 59.56 59
  138.5 33.09 33
  138.6 10.79 10
  138.7 0.42 0
  155.2 1.02 1
  155.3 2.74 2
  155.4 5.49 5
  155.5 8.95 8
  155.6 14.62 14
  155.7 26.19 26
  155.8 45.71 45
  155.9 69.58 69
  156.0 89.8 89
  156.1 100.0 99
  156.2 98.99 98
  156.3 87.93 87
  156.4 67.34 67
  156.5 40.07 40
  156.6 14.44 14
  156.7 0.04 0
  303.4 2.28 2
  303.5 4.01 4
  303.6 7.05 7
  303.7 13.13 13
  303.8 23.92 23
  303.9 38.77 38
  304.0 53.81 53
  304.1 64.05 63
  304.2 66.32 66
  304.3 60.04 59
  304.4 46.35 46
  304.5 28.33 28
  304.6 11.43 11
  304.7 1.12 1
//