ACCESSION: MSBNK-Keio_Univ-KO008864
RECORD_TITLE: Atropine; LC-ESI-IT; MS2; m/z: 290; [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 A080

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

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

PK$SPLASH: splash10-00di-2900000000-3d5f34ceb343969b3c91
PK$ANNOTATION: m/z struct. num formula mass
  93.1 1 1 C7H9 93.07043
  124.1 1 1 C8H14N 124.11262
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  74.1 147.39 1
  80.0 189.58 1
  81.2 443.21 1
  82.1 1828.09 3
  83.2 275.61 1
  91.1 53246.53 77
  92.1 1110.36 2
  93.1 94786.11 136
  94.1 1691.99 2
  95.1 3150.48 5
  96.1 2929.17 4
  97.2 32.73 1
  99.0 203.31 1
  103.0 348.30 1
  105.2 161.48 1
  106.1 95.61 1
  107.2 1788.54 3
  108.1 1107.69 2
  109.0 366.57 1
  113.1 59.11 1
  114.9 47.53 1
  116.0 22.38 1
  116.7 298.22 1
  118.0 104.94 1
  121.1 345.92 1
  122.1 731.88 1
  124.1 695276.73 999
  125.2 10453.54 15
  125.8 122.31 1
  127.2 104.16 1
  129.2 545.67 1
  130.1 123.99 1
  131.6 28.10 1
  140.1 427.12 1
  141.1 444.12 1
  142.1 1189.87 2
  143.1 609.58 1
  149.1 565.57 1
  150.1 65.28 1
  154.9 270.71 1
  157.0 39.10 1
  157.9 143.84 1
  163.1 112.40 1
  168.9 86.45 1
  171.1 82.26 1
  172.1 53.60 1
  175.1 40.70 1
  183.1 341.64 1
  185.1 89.38 1
  186.1 204.31 1
  189.1 32.98 1
  200.1 109.25 1
  202.1 52.98 1
  203.1 235.78 1
  214.1 2812.82 4
  216.1 172.11 1
  225.0 139.98 1
  230.1 2072.35 3
  232.2 186.56 1
  233.0 61.80 1
  242.2 2852.08 4
  243.0 24.08 1
  255.0 193.91 1
  258.9 101.26 1
  260.1 30293.77 44
  261.1 769.10 1
  271.2 266.28 1
  272.1 601.91 1
  273.2 157.19 1
  289.2 245.59 1
  290.1 2714.96 4
//