ACCESSION: MSBNK-Keio_Univ-KO008912
RECORD_TITLE: Clonidine; LC-ESI-IT; MS2; m/z: 230; [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 C191

CH$NAME: Clonidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉Cl₂N₃
CH$EXACT_MASS: 229.01735
CH$SMILES: Clc(c1)c(N=C(N2)NCC2)c(Cl)cc1
CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
CH$LINK: KEGG C06920
CH$LINK: PUBCHEM 9137
CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022846

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 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03fr-2980000000-24b18e2a89a65b2b178f
PK$ANNOTATION: m/z struct. num formula mass
  69.1 1 1 C3H5N2 69.04527
  145.0 1 1 C6H3Cl2 144.96118
  162.0 1 1 C6H6Cl2N 161.98773
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  67.2 1.56 5
  68.2 0.69 2
  69.1 217.13 630
  70.2 6.81 20
  71.2 1.94 6
  73.2 2.00 6
  82.2 10.62 31
  83.1 23.81 69
  84.0 1.38 4
  85.2 14.45 42
  88.1 2.81 8
  91.1 9.12 26
  92.2 6.88 20
  93.0 16.06 47
  94.1 14.49 42
  95.2 14.50 42
  97.0 3.75 11
  101.1 5.44 16
  102.1 2.00 6
  105.1 10.56 31
  106.1 5.06 15
  107.1 3.13 9
  108.1 58.91 171
  109.1 41.56 121
  110.1 18.74 54
  111.1 10.13 29
  113.1 8.19 24
  114.0 1.87 5
  115.0 8.25 24
  116.1 13.51 39
  117.0 9.93 29
  118.2 7.12 21
  119.0 25.44 74
  120.1 8.50 25
  121.1 20.12 58
  123.1 18.88 55
  124.2 1.75 5
  125.1 2.56 7
  128.1 5.75 17
  129.1 1.87 5
  130.1 1.63 5
  132.2 4.81 14
  133.1 25.31 73
  134.1 35.49 103
  135.1 21.00 61
  135.9 2.50 7
  139.0 2.63 8
  143.1 1.50 4
  144.0 5.56 16
  145.0 23.37 68
  146.1 7.87 23
  147.1 11.49 33
  148.1 5.12 15
  149.1 2.69 8
  150.1 1.37 4
  153.4 5.50 16
  157.1 13.69 40
  159.1 16.12 47
  160.0 24.18 70
  161.0 12.87 37
  162.0 238.67 692
  163.0 2.12 6
  163.9 39.37 114
  166.1 5.50 16
  167.0 1.13 3
  168.1 14.49 42
  169.1 24.62 71
  170.1 10.06 29
  171.1 19.30 56
  171.9 29.43 85
  173.1 3.94 11
  174.1 5.31 15
  175.2 9.62 28
  176.1 9.12 26
  177.0 10.06 29
  179.1 0.88 3
  182.0 3.94 11
  182.9 1.94 6
  184.1 11.94 35
  185.0 79.42 230
  186.2 33.68 98
  187.0 43.55 126
  188.0 24.12 70
  189.0 15.50 45
  190.0 5.69 16
  190.7 6.55 19
  191.9 1.19 3
  193.1 3.81 11
  194.1 30.49 88
  195.0 129.66 376
  196.0 6.81 20
  197.0 30.98 90
  198.1 11.74 34
  199.1 18.18 53
  201.0 4.94 14
  202.1 1.37 4
  205.0 1.50 4
  209.1 6.31 18
  210.2 14.13 41
  211.3 30.24 88
  212.2 135.38 393
  213.0 304.05 882
  214.0 18.31 53
  215.0 63.74 185
  216.0 0.87 3
  217.1 1.06 3
  217.8 0.69 2
  219.2 1.62 5
  223.1 0.81 2
  226.2 10.56 31
  227.1 22.50 65
  228.1 344.51 999
  229.3 20.18 59
  230.0 137.31 398
  230.9 4.18 12
  232.0 17.99 52
  235.1 27.74 80
  236.2 58.50 170
  237.2 28.19 82
  239.0 8.25 24
  241.2 1.63 5
  242.6 0.56 2
  249.1 1.75 5
  252.0 1.94 6
//