ACCESSION: MSBNK-RIKEN_NPDepo-NGA00066
RECORD_TITLE: Scopolamine; 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$NAME: Scopolamine
CH$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$SPLASH: splash10-0zfr-0906000000-002baf902d42e59c34b6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  120.6 2.27 2
  120.7 4.04 4
  120.8 6.41 6
  120.9 8.67 8
  121.0 10.12 10
  121.1 10.51 10
  121.2 9.9 9
  121.3 8.2 8
  121.4 5.53 5
  121.5 2.62 2
  137.2 0.65 0
  137.3 2.43 2
  137.4 4.89 4
  137.5 7.31 7
  137.6 10.48 10
  137.7 17.08 17
  137.8 28.68 28
  137.9 42.75 42
  138.0 53.93 53
  138.1 58.46 58
  138.2 56.28 56
  138.3 48.72 48
  138.4 36.47 36
  138.5 21.26 21
  138.6 7.55 7
  138.7 0.21 0
  155.3 1.95 1
  155.4 3.82 3
  155.5 5.85 5
  155.6 9.44 9
  155.7 17.89 17
  155.8 32.64 32
  155.9 49.88 49
  156.0 63.12 63
  156.1 68.82 68
  156.2 67.72 67
  156.3 61.0 60
  156.4 48.21 48
  156.5 30.42 30
  156.6 12.83 12
  156.7 1.74 1
  303.3 1.52 1
  303.4 3.24 3
  303.5 6.1 6
  303.6 11.33 11
  303.7 20.93 20
  303.8 36.12 36
  303.9 55.75 55
  304.0 76.19 76
  304.1 92.47 92
  304.2 100.0 99
  304.3 95.6 95
  304.4 78.32 78
  304.5 51.38 51
  304.6 23.31 23
  304.7 3.77 3
//