ACCESSION: MSBNK-Athens_Univ-AU119301
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: Ramp 22.3-33.4 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1193
CH$NAME: Robenidine
CH$NAME: 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13Cl2N5
CH$EXACT_MASS: 333.0548
CH$SMILES: C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+
CH$LINK: CAS
25875-51-8
CH$LINK: PUBCHEM
CID:9570438
CH$LINK: INCHIKEY
MOOFYEJFXBSZGE-LQGKIZFRSA-N
CH$LINK: CHEMSPIDER
7844905
AC$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 Ramp 22.3-33.4 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$CHROMATOGRAPHY: RETENTION_TIME 10.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 334.065
MS$FOCUSED_ION: PRECURSOR_M/Z 334.0621
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-055r-0901000000-95f7c8a9efaed5de035e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0224 C4H3+ 1 51.0229 -10.12
58.0395 CH4N3+ 1 58.04 -7.47
59.0472 CH5N3+ 1 59.0478 -10.48
60.0548 CH6N3+ 1 60.0556 -13.71
75.0216 C6H3+ 1 75.0229 -17.41
85.0508 C2H5N4+ 2 85.0509 -1.09
86.9989 C4H4Cl+ 1 86.9996 -7.63
98.984 C4H2ClN+ 1 98.987 -30.69
111.0003 C6H4Cl+ 1 110.9996 5.91
112.9953 C3H7Cl2+ 1 112.9919 29.72
113.0159 C6H6Cl+ 2 113.0153 5.71
115.0306 C6H8Cl+ 2 115.0309 -2.39
116.0372 C7H4N2+ 2 116.0369 2.59
117.0569 C8H7N+ 1 117.0573 -3.25
118.0512 C7H6N2+ 2 118.0525 -11.43
123.9944 C6H3ClN+ 1 123.9949 -3.98
124.0067 C7H5Cl+ 2 124.0074 -6.2
125.0154 C7H6Cl+ 2 125.0153 1.33
125.9921 C3H6Cl2N+ 1 125.9872 39.2
126.0194 C8H2N2+ 2 126.0212 -14.99
127.0123 C7HN3+ 2 127.0165 -32.82
129.0105 C3H9Cl2N+ 2 129.0107 -1.05
131.0065 C6HN3O+ 1 131.0114 -37.2
131.06 C8H7N2+ 2 131.0604 -2.55
132.0689 C8H8N2+ 2 132.0682 5.38
138.0104 C7H5ClN+ 2 138.0105 -1.04
139.0102 C5H9Cl2+ 2 139.0076 18.76
140.0077 C7N4+ 2 140.0117 -29.12
140.0262 C7H7ClN+ 2 140.0262 0.62
141.0057 C5H4ClN3+ 2 141.0088 -22.45
141.0088 C5H4ClN3+ 2 141.0088 0.17
141.0299 C8H3N3+ 2 141.0321 -16.23
142.0235 C7H2N4+ 2 142.0274 -27.16
142.0389 C8H4N3+ 2 142.04 -7.7
143.0263 C4H11Cl2N+ 3 143.0263 -0.39
143.0478 C8H5N3+ 2 143.0478 0.08
144.0521 C8H6N3+ 2 144.0556 -24.32
150.0109 C8H5ClN+ 2 150.0105 2.44
151.0059 C7H4ClN2+ 2 151.0058 0.85
152.0091 C8N4+ 2 152.0117 -17.74
153.0022 C4H7Cl2N2+ 2 152.9981 26.6
153.0212 C7H6ClN2+ 3 153.0214 -1.06
154.0253 C8H2N4+ 3 154.0274 -13.75
155.0371 C7H8ClN2+ 3 155.0371 0.37
156.0219 C4H10Cl2N2+ 2 156.0216 1.95
156.0405 C8H4N4+ 2 156.043 -16.2
157.0346 C7H3N5+ 3 157.0383 -23.41
158.0356 C5H7ClN4+ 2 158.0354 1.36
160.0485 C5H9ClN4+ 2 160.051 -16.03
163.0075 C7H9Cl2+ 2 163.0076 -0.69
165.0218 C8H6ClN2+ 3 165.0214 2.47
169.017 C4H9Cl2N3+ 2 169.0168 0.98
170.0456 C8H4N5+ 3 170.0461 -3.13
171.0132 C13HN+ 3 171.0104 16.55
171.0665 C9H7N4+ 2 171.0665 0.1
178.0169 C8H5ClN3+ 3 178.0167 1.34
179.0231 C9HN5+ 3 179.0226 2.31
180.0145 C7H5ClN4+ 3 180.0197 -29.03
180.0328 C8H7ClN3+ 3 180.0323 2.99
181.0198 C5H9Cl2N3+ 2 181.0168 16.5
181.0355 C9H3N5+ 4 181.0383 -15.61
182.0299 C5H10Cl2N3+ 3 182.0246 28.96
195.0437 C8H8ClN4+ 2 195.0432 2.46
196.0266 C5H10Cl2N4+ 1 196.0277 -5.37
196.0516 C8H9ClN4+ 2 196.051 3.19
197.0414 C7H8ClN5+ 3 197.0463 -24.48
197.0569 C8H10ClN4+ 1 197.0589 -10
198.0483 C5H12Cl2N4+ 3 198.0434 25.18
219.0456 C9H13Cl2N2+ 3 219.045 2.6
262.0206 C14H10Cl2N+ 3 262.0185 8.12
263.0279 C14H11Cl2N+ 2 263.0263 5.95
264.0191 C13H10Cl2N2+ 3 264.0216 -9.34
264.031 C13H10Cl2N2+ 3 264.0216 35.96
265.0252 C14H6ClN4+ 4 265.0276 -8.79
277.0306 C14H11Cl2N2+ 2 277.0294 4.22
279.0294 C14H6ClN5+ 3 279.0306 -4.42
282.064 C15H11ClN4+ 3 282.0667 -9.59
288.0232 C15H10Cl2N2+ 1 288.0216 5.57
289.0288 C15H11Cl2N2+ 1 289.0294 -1.97
290.0218 C15H5ClN5+ 3 290.0228 -3.48
317.0377 C15H11Cl2N4+ 1 317.0355 6.88
318.0407 C15H12Cl2N4+ 2 318.0434 -8.34
319.0361 C14H11Cl2N5+ 1 319.0386 -7.97
320.0378 C14H12Cl2N5+ 1 320.0464 -27.08
334.0642 C15H14Cl2N5+ 1 334.0621 6.29
335.0685 C14H13Cl2N6+ 1 335.0573 33.32
336.0621 C14H14Cl2N6+ 3 336.0652 -9.02
337.0633 C13H13Cl2N7+ 1 337.0604 8.6
338.0594 C14H14Cl2N5O+ 3 338.057 7.06
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
51.0224 652 7
58.0395 1716 20
59.0472 7048 85
60.0548 4588 55
75.0216 428 5
85.0508 13712 165
86.9989 580 7
98.984 616 7
111.0003 1452 17
112.9953 852 10
113.0159 504 6
115.0306 752 9
116.0372 460 5
117.0569 496 5
118.0512 708 8
123.9944 3168 38
124.0067 480 5
125.0154 34128 412
125.9921 796 9
126.0194 1736 20
127.0123 7304 88
129.0105 2144 25
131.0065 636 7
131.06 488 5
132.0689 1188 14
138.0104 75024 905
139.0102 6828 82
140.0077 20032 241
140.0262 42280 510
141.0057 1352 16
141.0088 1224 14
141.0299 3748 45
142.0235 8872 107
142.0389 1160 14
143.0263 512 6
143.0478 8080 97
144.0521 756 9
150.0109 928 11
151.0059 11452 138
152.0091 1640 19
153.0022 2584 31
153.0212 7164 86
154.0253 808 9
155.0371 82748 999
156.0219 428 5
156.0405 7056 85
157.0346 20856 251
158.0356 844 10
160.0485 532 6
163.0075 652 7
165.0218 804 9
169.017 2168 26
170.0456 428 5
171.0132 444 5
171.0665 1256 15
178.0169 65992 796
179.0231 10568 127
180.0145 15368 185
180.0328 31456 379
181.0198 2020 24
181.0355 2172 26
182.0299 7620 91
195.0437 24884 300
196.0266 792 9
196.0516 12696 153
197.0414 5328 64
197.0569 1624 19
198.0483 2468 29
219.0456 464 5
262.0206 1388 16
263.0279 4800 57
264.0191 1280 15
264.031 808 9
265.0252 3444 41
277.0306 1652 19
279.0294 1228 14
282.064 488 5
288.0232 2840 34
289.0288 724 8
290.0218 2636 31
317.0377 7968 96
318.0407 1316 15
319.0361 5192 62
320.0378 860 10
334.0642 49316 595
335.0685 10740 129
336.0621 35672 430
337.0633 4188 50
338.0594 420 5
//
