ACCESSION: MSBNK-Athens_Univ-AU272004
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2720
CH$NAME: Clonidine
CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9Cl2N3
CH$EXACT_MASS: 229.0173526
CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1
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: CAS
4205-90-7
CH$LINK: CHEBI
3757
CH$LINK: KEGG
D00281
CH$LINK: PUBCHEM
CID:2803
CH$LINK: INCHIKEY
GJSURZIOUXUGAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2701
CH$LINK: COMPTOX
DTXSID6022846
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.734 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 230.0242
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03l0-0920000000-4a2187da048ff893cf89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.9825 C6H2Cl+ 1 108.984 -13.72
114.0326 C8H4N+ 1 114.0338 -10.34
115.0285 C7H3N2+ 2 115.0291 -4.99
116.0374 C7H4N2+ 2 116.0369 4.29
116.0496 C8H6N+ 1 116.0495 1.23
117.0444 C7H5N2+ 2 117.0447 -2.74
117.0562 C8H7N+ 1 117.0573 -9.19
118.0517 C7H6N2+ 1 118.0525 -7.59
119.0594 C7H7N2+ 1 119.0604 -8.25
120.9598 C4H3Cl2+ 1 120.9606 -6.66
122.9985 C7H4Cl+ 1 122.9996 -8.67
123.994 C6H3ClN+ 1 123.9949 -6.94
125.0004 C6H4ClN+ 1 125.0027 -18.31
125.991 C6H3[37]ClN+ 1 125.9925 -11.67
126.0096 C6H5ClN+ 2 126.0105 -6.78
126.9979 C6H4[37]ClN+ 1 127.0003 -18.98
127.0172 C6H6ClN+ 2 127.0183 -8.64
128.0038 C3H8Cl2N+ 2 128.0028 7.28
129.0155 C6H6[37]ClN+ 1 129.0159 -3.52
129.0439 C8H5N2+ 2 129.0447 -6.14
130.0388 C7H4N3+ 2 130.04 -9.29
130.0519 C8H6N2+ 1 130.0525 -5.08
131.0594 C8H7N2+ 1 131.0604 -7.39
132.0671 C8H8N2+ 1 132.0682 -8.53
132.9597 C5H3Cl2+ 1 132.9606 -7.32
133.0624 C7H7N3+ 1 133.0634 -7.58
133.9628 C4[13]CH3Cl2+ 1 133.9645 -13.25
134.9566 C5H3Cl[37]Cl+ 1 134.9582 -11.92
135.9606 C3H2Cl2N2+ 1 135.959 12.13
135.9943 C7H3ClN+ 1 135.9949 -3.89
137.0006 C7H4ClN+ 1 137.0027 -15.04
137.9922 C7H3[37]ClN+ 1 137.9925 -1.7
138.0093 C7H5ClN+ 2 138.0105 -8.79
139.0047 C6H4ClN2+ 2 139.0058 -7.21
140.0068 C7H5[37]ClN+ 1 140.0081 -8.98
140.0253 C7H7ClN+ 2 140.0262 -6.08
141.0019 C6H4[37]ClN2+ 1 141.0034 -10.32
141.0199 C6H6ClN2+ 1 141.0214 -10.75
141.0445 C9H5N2+ 2 141.0447 -1.81
142.0042 C3H8Cl2N2+ 1 142.0059 -11.94
142.0224 C7H7[37]ClN+ 1 142.0238 -9.44
142.0523 C9H6N2+ 1 142.0525 -1.52
144.0031 C3H8Cl[37]ClN2+ 1 144.0035 -2.52
144.055 C8H6N3+ 1 144.0556 -4.44
144.9591 C6H3Cl2+ 1 144.9606 -10.34
145.9662 C6H4Cl2+ 1 145.9685 -15.47
146.956 C6H3Cl[37]Cl+ 1 146.9582 -15.16
147.9639 C6H4Cl[37]Cl+ 1 147.9661 -14.35
149.9967 C7H3ClN2+ 2 149.9979 -8.17
150.009 C9N3+ 2 150.0087 2.3
151.0168 C9HN3+ 2 151.0165 1.74
152.0123 C7H5ClN2+ 2 152.0136 -8.49
153.019 C7H6ClN2+ 1 153.0214 -16.01
154.0073 C4H8Cl2N2+ 1 154.0059 8.98
155.0018 C3H7Cl2N3+ 1 155.0012 3.87
155.0173 C7H6[37]ClN2+ 1 155.019 -10.83
157.0621 C9H7N3+ 1 157.0634 -8.48
158.07 C9H8N3+ 1 158.0713 -7.91
158.9746 C8ClN2+ 2 158.9745 0.97
159.0775 C9H9N3+ 1 159.0791 -9.76
159.9702 C6H4Cl2N+ 1 159.9715 -8.57
160.0854 C9H10N3+ 1 160.0869 -9.74
160.9753 C7ClN3+ 1 160.9775 -13.67
161.0886 C8[13]CH10N3+ 1 161.0908 -13.8
161.9673 C6H4Cl[37]ClN+ 1 161.9691 -11.41
161.9839 C6H6Cl2N+ 2 161.9872 -20.5
162.9728 C4H3Cl2N3+ 1 162.9699 18.32
163.0045 C8H4ClN2+ 2 163.0058 -7.4
163.9823 C6H6Cl[37]ClN+ 1 163.9848 -14.86
163.9995 C7H3ClN3+ 2 164.001 -8.86
164.9675 C4H3Cl[37]ClN3+ 1 164.9675 0.48
165.0021 C6[13]CH3ClN3+ 1 165.0049 -17.22
165.0207 C8H6ClN2+ 1 165.0214 -4.18
165.9969 C7H3[37]ClN3+ 1 165.9986 -10.39
166.016 C7H5ClN3+ 2 166.0167 -3.83
166.0254 C8H7ClN2+ 1 166.0292 -23.18
166.9996 C4H7Cl2N3+ 1 167.0012 -9.45
167.0354 C8H8ClN2+ 1 167.0371 -10.02
168.0135 C7H5[37]ClN3+ 1 168.0142 -4.72
168.0299 C7H7ClN3+ 1 168.0323 -14.1
169.019 C4H9Cl2N3+ 1 169.0168 12.96
169.0339 C8H8[37]ClN2+ 1 169.0347 -4.5
170.0286 C7H7[37]ClN3+ 1 170.0299 -7.65
170.9617 C7H3Cl2N+ 1 170.9637 -11.91
171.9701 C7H4Cl2N+ 1 171.9715 -8.35
172.9656 C6H3Cl2N2+ 1 172.9668 -6.83
173.9675 C7H4Cl[37]ClN+ 1 173.9691 -9.46
173.9854 C7H6Cl2N+ 2 173.9872 -10.35
174.9629 C6H3Cl[37]ClN2+ 1 174.9644 -8.25
175.9843 C7H6Cl[37]ClN+ 1 175.9848 -2.79
177.0215 C9H6ClN2+ 1 177.0214 0.76
178.0278 C9H7ClN2+ 1 178.0292 -8.23
179.0108 C6H9Cl2N2+ 1 179.0137 -16.5
179.0209 C9H6[37]ClN2+ 1 179.019 10.58
180.0242 C9H7[37]ClN2+ 1 180.0268 -14.82
184.9656 C7H3Cl2N2+ 1 184.9668 -6.54
185.986 C8H6Cl2N+ 2 185.9872 -6.48
186.9628 C7H3Cl[37]ClN2+ 1 186.9644 -8.5
186.9814 C7H5Cl2N2+ 1 186.9824 -5.72
187.9836 C8H6Cl[37]ClN+ 1 187.9848 -6.47
188.9782 C7H5Cl[37]ClN2+ 1 188.98 -9.9
192.0307 C9H7ClN3+ 1 192.0323 -8.24
194.0468 C9H9ClN3+ 1 194.048 -5.93
195.0521 C8[13]CH9ClN3+ 1 195.0519 1.11
196.0443 C9H9[37]ClN3+ 1 196.0455 -6.55
200.9964 C8H7Cl2N2+ 1 200.9981 -8.47
202.995 C8H7Cl[37]ClN2+ 1 202.9957 -3.27
210.981 C9H5Cl2N2+ 1 210.9824 -6.92
212.9971 C9H7Cl2N2+ 1 212.9981 -4.55
213.9999 C8[13]CH7Cl2N2+ 1 214.002 -9.96
214.9943 C9H7Cl[37]ClN2+ 1 214.9957 -6.36
228.008 C9H8Cl2N3+ 1 228.009 -4.51
230.0238 C9H10Cl2N3+ 1 230.0246 -3.57
231.0264 C8[13]CH10Cl2N3+ 1 231.0285 -9.09
232.0206 C9H10Cl[37]ClN3+ 1 232.0222 -7.03
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
108.9825 408 5
114.0326 420 6
115.0285 600 8
116.0374 588 8
116.0496 636 9
117.0444 668 9
117.0562 916 13
118.0517 1656 24
119.0594 1696 24
120.9598 380 5
122.9985 920 13
123.994 27384 399
125.0004 4984 72
125.991 6884 100
126.0096 2648 38
126.9979 1472 21
127.0172 2028 29
128.0038 768 11
129.0155 580 8
129.0439 760 11
130.0388 592 8
130.0519 676 9
131.0594 9724 142
132.0671 8256 120
132.9597 28120 410
133.0624 3752 54
133.9628 1260 18
134.9566 14264 208
135.9606 776 11
135.9943 3200 46
137.0006 1044 15
137.9922 1088 15
138.0093 6476 94
139.0047 2716 39
140.0068 1404 20
140.0253 2556 37
141.0019 868 12
141.0199 1040 15
141.0445 404 5
142.0042 1988 29
142.0224 824 12
142.0523 912 13
144.0031 588 8
144.055 672 9
144.9591 6016 87
145.9662 1556 22
146.956 3584 52
147.9639 808 11
149.9967 916 13
150.009 1924 28
151.0168 21372 312
152.0123 14076 205
153.019 15140 221
154.0073 4880 71
155.0018 856 12
155.0173 3148 45
157.0621 1056 15
158.07 15120 220
158.9746 4400 64
159.0775 16176 236
159.9702 68392 999
160.0854 20676 302
160.9753 10424 152
161.0886 1780 26
161.9673 42692 623
161.9839 2780 40
162.9728 7192 105
163.0045 384 5
163.9823 1668 24
163.9995 23928 349
164.9675 1844 26
165.0021 2216 32
165.0207 3536 51
165.9969 5416 79
166.016 4948 72
166.0254 3388 49
166.9996 520 7
167.0354 2632 38
168.0135 1124 16
168.0299 1960 28
169.019 456 6
169.0339 976 14
170.0286 392 5
170.9617 1876 27
171.9701 40140 586
172.9656 32912 480
173.9675 24512 358
173.9854 1384 20
174.9629 18604 271
175.9843 644 9
177.0215 896 13
178.0278 2200 32
179.0108 576 8
179.0209 460 6
180.0242 432 6
184.9656 17972 262
185.986 20248 295
186.9628 9832 143
186.9814 48468 707
187.9836 17868 260
188.9782 27912 407
192.0307 524 7
194.0468 32984 481
195.0521 5232 76
196.0443 8744 127
200.9964 760 11
202.995 672 9
210.981 1076 15
212.9971 65504 956
213.9999 6044 88
214.9943 35984 525
228.008 1204 17
230.0238 67988 993
231.0264 7692 112
232.0206 45620 666
//
