ACCESSION: MSBNK-Keio_Univ-KO002631
RECORD_TITLE: Clonidine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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 SID:9137
CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022846

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-6900000000-ce531320f1fda74d127e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  42.000 44554.5 23
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  54.400 29703.0 15
  55.300 29703.0 15
  57.500 14851.5 8
  59.000 49505.0 25
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  81.300 19802.0 10
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  90.200 34653.5 18
  91.000 188119.0 97
  92.800 19802.0 10
  99.800 79208.0 41
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  104.800 39604.0 20
  109.100 237624.0 122
  114.400 29703.0 15
  118.100 89109.0 46
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  130.900 69307.0 36
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  136.200 207921.0 107
  140.100 64356.5 33
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  213.300 133663.5 69
  230.000 29703.0 15
//