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MassBank Record: KO002627

Clonidine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002627
RECORD_TITLE: Clonidine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0090000000-2c051509a637beaafe73
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  50.400 59406.0 1
  68.200 138614.0 1
  72.000 19802.0 1
  73.800 351485.5 2
  81.000 54455.5 1
  86.200 74257.5 1
  88.100 19802.0 1
  91.200 618812.5 4
  99.100 54455.5 1
  104.800 59406.0 1
  106.100 24752.5 1
  111.600 39604.0 1
  112.200 168317.0 1
  114.900 19802.0 1
  124.200 39604.0 1
  133.700 44554.5 1
  143.300 14851.5 1
  147.700 14851.5 1
  152.700 64356.5 1
  156.800 39604.0 1
  166.000 44554.5 1
  170.200 579208.5 4
  181.200 183168.5 1
  192.400 881189.0 6
  195.400 242574.5 2
  198.200 133663.5 1
  212.500 311881.5 2
  213.200 13292092.5 94
  230.100 140876378.5 999
//

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