MassBank Record: MSBNK-Keio_Univ-KO002627
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.8-SNAPSHOT