ACCESSION: MSBNK-Keio_Univ-KO009233
RECORD_TITLE: Scopolamine; LC-ESI-IT; MS2; m/z: 304; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S040

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: OCC(c(c4)cccc4)C(=O)OC(C2)CC(N(C)3)C(O1)C1C23
CH$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$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: KEGG C01851
CH$LINK: NIKKAJI J47.151H
CH$LINK: PUBCHEM SID:4968
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: COMPTOX DTXSID6023573

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-1c1d2f52fb7a5d745e1e
PK$ANNOTATION: m/z struct. num formula mass
  138.1 0 1 C8H12NO 138.09189
  156.1 1 1 C8H14NO2 156.10245
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  84.2 1464.82 1
  86.0 102.50 1
  91.1 2910.39 1
  92.2 169.00 1
  93.1 10136.52 5
  94.1 19324.71 9
  95.1 3912.62 2
  96.1 10482.12 5
  97.1 14489.81 7
  98.1 31760.84 15
  103.1 6974.28 3
  106.1 160.94 1
  107.1 6875.55 3
  108.1 14070.12 7
  109.0 2090.64 1
  110.1 202850.86 97
  110.7 100.74 1
  112.9 119.77 1
  114.0 742.85 1
  115.1 1240.65 1
  117.9 72.42 1
  120.1 15114.05 7
  121.1 14780.46 7
  122.0 584.77 1
  123.1 811.60 1
  125.0 257.91 1
  136.1 908.49 1
  138.1 2086484.46 999
  138.9 5926.13 3
  139.9 152.76 1
  154.1 115.30 1
  155.2 458.06 1
  156.1 548632.09 263
  156.7 233.74 1
  163.3 637.30 1
  172.1 557.98 1
  184.2 380.27 1
  186.1 110.71 1
  224.1 117.15 1
  228.1 6437.57 3
  230.2 110.38 1
  256.2 2359.24 1
  262.1 492.59 1
  266.2 128.25 1
  268.1 303.25 1
  274.2 26277.72 13
  285.3 924.49 1
  286.1 7184.98 3
  304.2 16455.43 8
  324.4 163.94 1
  331.4 247.83 1
//