ACCESSION: MSBNK-RIKEN_NPDepo-NGA00065
RECORD_TITLE: Scopolamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0309000000-ecd3a62e6ba2efaddeb0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  137.5 1.95 1
  137.6 3.16 3
  137.7 5.62 5
  137.8 9.58 9
  137.9 14.07 14
  138.0 17.43 17
  138.1 18.61 18
  138.2 17.62 17
  138.3 14.91 14
  138.4 10.85 10
  138.5 6.18 6
  138.6 2.16 2
  155.5 2.07 2
  155.6 3.59 3
  155.7 6.72 6
  155.8 11.63 11
  155.9 17.08 17
  156.0 21.2 21
  156.1 22.94 22
  156.2 22.38 22
  156.3 19.73 19
  156.4 15.03 15
  156.5 8.98 8
  156.6 3.41 3
  303.3 1.49 1
  303.4 3.5 3
  303.5 6.37 6
  303.6 10.6 10
  303.7 18.7 18
  303.8 33.81 33
  303.9 55.59 55
  304.0 78.41 78
  304.1 94.79 94
  304.2 100.0 99
  304.3 92.65 92
  304.4 73.4 73
  304.5 46.25 46
  304.6 19.71 19
  304.7 2.52 2
//