ACCESSION: MSBNK-Keio_Univ-KO009235
RECORD_TITLE: Scopolamine; LC-ESI-IT; MS3; m/z: 304/138; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009233

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 304/138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-2900000000-b58612b71a8dc5ee9754
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.1 2.46 3
  67.2 21.32 22
  70.2 18.54 19
  71.0 2.15 2
  72.1 11.69 12
  79.2 8.00 8
  81.1 52.24 53
  82.2 15.77 16
  83.2 2.15 2
  93.1 5.15 5
  94.1 39.24 40
  95.1 17.47 18
  96.1 81.76 84
  97.0 25.69 26
  103.0 6.00 6
  107.1 12.46 13
  108.1 16.16 17
  109.2 8.38 9
  110.1 976.95 999
  111.1 66.15 68
  117.9 6.23 6
  120.1 31.68 32
  123.1 5.46 6
  124.1 1.00 1
  138.1 9.99 10
  139.1 196.07 200
  316.3 3.23 3
  331.3 0.92 1
//