ACCESSION: MSBNK-Keio_Univ-KO009236
RECORD_TITLE: Scopolamine; LC-ESI-IT; MS3; m/z: 304/110; [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$FOCUSED_ION: PRECURSOR_M/Z 304/110
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-8900000000-7e37c38dae15d7c80877
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.2 12.92 84
  68.2 9.94 65
  77.0 4.85 32
  79.2 18.59 121
  80.0 14.25 93
  81.1 14.93 97
  82.1 50.08 327
  93.3 22.25 145
  94.2 1.17 8
  95.2 16.68 109
  108.2 23.22 151
  109.0 3.92 26
  110.1 153.20 999
//