ACCESSION: MSBNK-Keio_Univ-KO008865
RECORD_TITLE: Atropine; LC-ESI-IT; MS3; m/z: 290/124; [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 A080
COMMENT: [MS2] KO008864

CH$NAME: Atropine
CH$NAME: dl-Hyoscyamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.16779
CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS 51-55-8
CH$LINK: CHEBI 16684
CH$LINK: KEGG C01479
CH$LINK: PUBCHEM 4651
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: COMPTOX DTXSID4020113

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 0.90/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 290/124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00dl-8900000000-3aa40d6593a0cb1d50d3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.2 1.92 21
  91.1 3.31 36
  93.2 85.89 937
  124.1 91.57 999
  125.1 2.08 23
//