ACCESSION: MSBNK-Keio_Univ-KO002628
RECORD_TITLE: Clonidine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0090000000-f1477af875c25c537ccb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  44.400 34653.5 1
  67.700 24752.5 1
  68.900 94059.5 1
  71.000 64356.5 1
  74.200 341584.5 4
  81.100 79208.0 1
  83.400 198020.0 2
  84.900 74257.5 1
  90.900 826733.5 10
  97.300 118812.0 1
  98.600 49505.0 1
  106.800 34653.5 1
  112.200 138614.0 2
  113.100 59406.0 1
  119.200 237624.0 3
  124.900 29703.0 1
  128.600 14851.5 1
  135.100 39604.0 1
  138.900 103960.5 1
  146.700 14851.5 1
  151.400 44554.5 1
  153.000 79208.0 1
  157.100 74257.5 1
  166.400 19802.0 1
  168.500 14851.5 1
  169.900 198020.0 2
  174.100 64356.5 1
  175.500 39604.0 1
  177.200 49505.0 1
  180.200 29703.0 1
  181.300 237624.0 3
  186.900 44554.5 1
  192.100 242574.5 3
  195.300 202970.5 2
  212.400 242574.5 3
  213.100 6841591.0 81
  230.200 84307015.0 999
//