ACCESSION: MSBNK-Athens_Univ-AU272005
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.666 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: splash10-05gi-0900000000-8aee8019b8aed7cb3809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.9835 C6H2Cl+ 1 108.984 -4.6
110.9801 C6H2[37]Cl+ 1 110.9816 -13.15
114.0103 C5H5ClN+ 2 114.0105 -1.6
114.0323 C8H4N+ 1 114.0338 -13.63
115.0285 C7H3N2+ 2 115.0291 -5.22
116.0364 C7H4N2+ 2 116.0369 -4.04
116.0478 C8H6N+ 1 116.0495 -14.15
117.0441 C7H5N2+ 2 117.0447 -5.41
117.0548 C8H7N+ 1 117.0573 -21.4
118.0515 C7H6N2+ 1 118.0525 -8.99
119.0595 C7H7N2+ 1 119.0604 -6.93
122.999 C7H4Cl+ 1 122.9996 -4.93
123.9939 C6H3ClN+ 1 123.9949 -7.84
125.0011 C6H4ClN+ 1 125.0027 -12.32
125.9911 C6H3[37]ClN+ 1 125.9925 -10.54
126.0084 C7N3+ 2 126.0087 -2
126.9975 C6H4[37]ClN+ 1 127.0003 -21.52
127.0169 C6H6ClN+ 2 127.0183 -11.41
128.0021 C3H8Cl2N+ 2 128.0028 -5.76
129.0152 C6H6[37]ClN+ 1 129.0159 -5.51
129.0432 C8H5N2+ 1 129.0447 -11.93
130.038 C7H4N3+ 1 130.04 -15.24
130.0504 C8H6N2+ 1 130.0525 -16.44
131.0592 C8H7N2+ 1 131.0604 -9.28
132.0665 C8H8N2+ 1 132.0682 -13.02
132.9595 C5H3Cl2+ 1 132.9606 -8.17
133.0628 C7H7N3+ 1 133.0634 -4.89
133.963 C4[13]CH3Cl2+ 1 133.9645 -11.1
134.0648 C6[13]CH7N3+ 1 134.0674 -18.66
134.9563 C5H3Cl[37]Cl+ 1 134.9582 -13.98
135.9598 C3H2Cl2N2+ 1 135.959 6.02
135.9935 C7H3ClN+ 1 135.9949 -9.84
137.0001 C7H4ClN+ 1 137.0027 -18.51
137.9905 C7H3[37]ClN+ 1 137.9925 -13.86
138.0092 C7H5ClN+ 2 138.0105 -9.22
139.0049 C6H4ClN2+ 2 139.0058 -5.89
140.0072 C7H5[37]ClN+ 1 140.0081 -6.49
140.0249 C7H7ClN+ 2 140.0262 -9.01
141.0028 C6H4[37]ClN2+ 1 141.0034 -3.75
141.0182 C6H6ClN2+ 1 141.0214 -22.64
142.0037 C3H8Cl2N2+ 1 142.0059 -15.54
142.0237 C7H7[37]ClN+ 1 142.0238 -0.39
142.0509 C9H6N2+ 1 142.0525 -11.64
143.0588 C9H7N2+ 1 143.0604 -11.1
144.0016 C3H8Cl[37]ClN2+ 1 144.0035 -13.51
144.0546 C8H6N3+ 1 144.0556 -7.34
144.9594 C6H3Cl2+ 1 144.9606 -8.16
145.0509 C6H10ClN2+ 1 145.0527 -12.24
145.9649 C6H4Cl2+ 1 145.9685 -24.08
146.9561 C6H3Cl[37]Cl+ 1 146.9582 -14.2
147.0533 C5H10ClN3+ 1 147.0558 -16.96
147.9636 C6H4Cl[37]Cl+ 1 147.9661 -16.33
149.9953 C7H3ClN2+ 1 149.9979 -17.46
150.0094 C9N3+ 2 150.0087 5.06
151.0169 C9HN3+ 2 151.0165 2.75
152.0124 C7H5ClN2+ 2 152.0136 -7.47
153.0185 C7H6ClN2+ 1 153.0214 -18.84
154.0077 C7H5[37]ClN2+ 1 154.0112 -22.62
155.0021 C3H7Cl2N3+ 1 155.0012 5.9
155.017 C7H6[37]ClN2+ 1 155.019 -12.59
156.0197 C4H10Cl2N2+ 1 156.0216 -11.93
157.0623 C9H7N3+ 1 157.0634 -7.6
158.0699 C9H8N3+ 1 158.0713 -8.89
158.9631 C6H3Cl2N+ 1 158.9637 -3.95
158.9747 C8ClN2+ 2 158.9745 1.87
159.0777 C9H9N3+ 1 159.0791 -8.92
159.9704 C6H4Cl2N+ 1 159.9715 -7.08
160.0853 C9H10N3+ 1 160.0869 -10.16
160.9767 C6H5Cl2N+ 2 160.9794 -16.79
161.088 C8[13]CH10N3+ 1 161.0908 -17.29
161.9672 C6H4Cl[37]ClN+ 1 161.9691 -11.92
162.9735 C6H5Cl[37]ClN+ 1 162.977 -21.29
163.9997 C7H3ClN3+ 2 164.001 -7.87
165.0029 C6[13]CH3ClN3+ 1 165.0049 -12.16
165.0198 C8H6ClN2+ 1 165.0214 -9.51
165.9964 C7H3[37]ClN3+ 1 165.9986 -13.41
166.0157 C7H5ClN3+ 2 166.0167 -5.67
166.0258 C8H7ClN2+ 1 166.0292 -20.81
167.0208 C8H6[37]ClN2+ 1 167.019 10.73
167.0346 C8H8ClN2+ 1 167.0371 -14.95
168.0123 C7H5[37]ClN3+ 1 168.0142 -11.85
168.0293 C7H7ClN3+ 1 168.0323 -17.67
169.0192 C4H9Cl2N3+ 1 169.0168 14.06
169.0321 C8H8[37]ClN2+ 1 169.0347 -15.05
170.0291 C7H7[37]ClN3+ 1 170.0299 -4.78
170.9624 C7H3Cl2N+ 1 170.9637 -7.73
171.9701 C7H4Cl2N+ 1 171.9715 -8.3
172.9655 C6H3Cl2N2+ 1 172.9668 -7.25
173.9674 C7H4Cl[37]ClN+ 1 173.9691 -10.18
174.9627 C6H3Cl[37]ClN2+ 1 174.9644 -9.6
177.0195 C9H6ClN2+ 1 177.0214 -10.85
178.026 C9H7ClN2+ 1 178.0292 -17.85
179.0165 C6H9Cl2N2+ 1 179.0137 15.74
184.9654 C7H3Cl2N2+ 1 184.9668 -7.26
185.9721 C7H4Cl2N2+ 1 185.9746 -13.56
185.9855 C8H6Cl2N+ 2 185.9872 -9.23
186.9626 C7H3Cl[37]ClN2+ 1 186.9644 -9.4
186.9809 C7H5Cl2N2+ 1 186.9824 -7.95
187.9832 C8H6Cl[37]ClN+ 1 187.9848 -8.23
188.9782 C7H5Cl[37]ClN2+ 1 188.98 -9.71
192.0313 C9H7ClN3+ 1 192.0323 -5.29
194.0466 C9H9ClN3+ 1 194.048 -7
195.0518 C8[13]CH9ClN3+ 1 195.0519 -0.31
196.0433 C9H9[37]ClN3+ 1 196.0455 -11.64
200.997 C8H7Cl2N2+ 1 200.9981 -5.25
210.9793 C9H5Cl2N2+ 1 210.9824 -14.89
212.9968 C9H7Cl2N2+ 1 212.9981 -6.12
214.0012 C8[13]CH7Cl2N2+ 1 214.002 -3.7
214.9942 C9H7Cl[37]ClN2+ 1 214.9957 -6.65
228.0082 C9H8Cl2N3+ 1 228.009 -3.38
230.0227 C9H10Cl2N3+ 1 230.0246 -8.54
232.0211 C9H10Cl[37]ClN3+ 1 232.0222 -5.04
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
108.9835 1668 21
110.9801 764 10
114.0103 468 6
114.0323 424 5
115.0285 956 12
116.0364 900 11
116.0478 1420 18
117.0441 1996 26
117.0548 1096 14
118.0515 4064 53
119.0595 3292 43
122.999 1592 20
123.9939 73028 956
125.0011 20428 267
125.9911 16524 216
126.0084 3116 40
126.9975 4940 64
127.0169 2180 28
128.0021 1660 21
129.0152 712 9
129.0432 1540 20
130.038 884 11
130.0504 1104 14
131.0592 20424 267
132.0665 9056 118
132.9595 76296 999
133.0628 6824 89
133.963 3976 52
134.0648 736 9
134.9563 42896 561
135.9598 1380 18
135.9935 5228 68
137.0001 1280 16
137.9905 1432 18
138.0092 10128 132
139.0049 4900 64
140.0072 2892 37
140.0249 2696 35
141.0028 1116 14
141.0182 740 9
142.0037 4212 55
142.0237 448 5
142.0509 1012 13
143.0588 852 11
144.0016 936 12
144.0546 1188 15
144.9594 10592 138
145.0509 760 9
145.9649 1852 24
146.9561 6340 83
147.0533 388 5
147.9636 1148 15
149.9953 1716 22
150.0094 1416 18
151.0169 14136 185
152.0124 20272 265
153.0185 11268 147
154.0077 6660 87
155.0021 700 9
155.017 2304 30
156.0197 572 7
157.0623 1664 21
158.0699 25604 335
158.9631 764 10
158.9747 3660 47
159.0777 12964 169
159.9704 69576 911
160.0853 11600 151
160.9767 15236 199
161.088 1344 17
161.9672 42456 555
162.9735 10084 132
163.9997 22792 298
165.0029 1876 24
165.0198 6616 86
165.9964 5904 77
166.0157 2732 35
166.0258 2456 32
167.0208 3520 46
167.0346 2332 30
168.0123 924 12
168.0293 1460 19
169.0192 1124 14
169.0321 608 7
170.0291 436 5
170.9624 4816 63
171.9701 18856 246
172.9655 40792 534
173.9674 14216 186
174.9627 24880 325
177.0195 672 8
178.026 664 8
179.0165 464 6
184.9654 9136 119
185.9721 3916 51
185.9855 7128 93
186.9626 6524 85
186.9809 16664 218
187.9832 4968 65
188.9782 11176 146
192.0313 876 11
194.0466 18532 242
195.0518 1576 20
196.0433 4408 57
200.997 452 5
210.9793 724 9
212.9968 9060 118
214.0012 1360 17
214.9942 5808 76
228.0082 1116 14
230.0227 3580 46
232.0211 2404 31
//
