ACCESSION: MSBNK-Athens_Univ-AU117805
RECORD_TITLE: Baquiloprim; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1178
CH$NAME: Baquiloprim
CH$NAME: 5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N6
CH$EXACT_MASS: 308.1749446
CH$SMILES: CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N
CH$IUPAC: InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
CH$LINK: CAS
102280-35-3
CH$LINK: PUBCHEM
CID:9861430
CH$LINK: INCHIKEY
AIOWJIMWVFWROP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8037126
CH$LINK: COMPTOX
DTXSID90891424
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 3.5 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$FOCUSED_ION: BASE_PEAK 309.1716
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1822
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 2.0.2
PK$SPLASH: splash10-00vi-0290000000-54da150302416dd49e7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0646 C5H7N4+ 1 123.0665 -15.44
142.059 C3H6N6O+ 1 142.0598 -5.06
143.0665 C3H7N6O+ 1 143.0676 -7.29
144.0741 C3H8N6O+ 1 144.0754 -8.77
145.0781 C9H9N2+ 1 145.076 14.48
154.0546 C10H6N2+ 1 154.0525 13.63
155.0617 C10H7N2+ 1 155.0604 8.38
156.0702 C10H8N2+ 1 156.0682 12.81
157.0781 C10H9N2+ 1 157.076 13.37
158.0853 C10H10N2+ 1 158.0838 9.49
159.0904 C10H11N2+ 1 159.0917 -8.17
166.0542 C11H6N2+ 1 166.0525 10.24
167.0627 C11H7N2+ 1 167.0604 13.77
168.0695 C11H8N2+ 1 168.0682 7.73
169.073 C11H9N2+ 2 169.076 -17.74
170.0726 C10H8N3+ 1 170.0713 7.64
171.0815 C10H9N3+ 1 171.0791 14.03
172.0888 C10H10N3+ 1 172.0869 11.04
179.0505 C11H5N3+ 1 179.0478 15.08
180.0709 C12H8N2+ 2 180.0682 15
181.0786 C12H9N2+ 1 181.076 14.01
182.0813 C12H10N2+ 2 182.0838 -13.73
183.0817 C11H9N3+ 2 183.0791 14.2
184.0882 C11H10N3+ 1 184.0869 7.06
185.0969 C11H11N3+ 1 185.0947 11.89
186.1004 C11H12N3+ 2 186.1026 -11.82
192.0579 C12H6N3+ 2 192.0556 11.98
193.0658 C12H7N3+ 1 193.0634 12.43
194.0726 C12H8N3+ 1 194.0713 7
195.0813 C12H9N3+ 2 195.0791 11.28
196.0845 C12H10N3+ 1 196.0869 -12.34
196.0895 C12H10N3+ 2 196.0869 13.26
197.0985 C12H11N3+ 1 197.0947 19.07
205.0666 C13H7N3+ 2 205.0634 15.6
206.0748 C13H8N3+ 1 206.0713 17.24
207.0817 C13H9N3+ 2 207.0791 12.56
208.0872 C13H10N3+ 1 208.0869 1.12
209.0909 C13H11N3+ 1 209.0947 -18.37
209.0971 C13H11N3+ 2 209.0947 11.48
210.0999 C13H12N3+ 2 210.1026 -12.85
217.0669 C14H7N3+ 2 217.0634 16.13
218.075 C14H8N3+ 1 218.0713 16.94
219.0701 C13H7N4+ 2 219.0665 16.43
220.0779 C13H8N4+ 2 220.0743 16.36
221.0818 C12[13]CH8N4+ 1 221.0783 15.83
222.0917 C13H10N4+ 1 222.09 7.54
223.1014 C13H11N4+ 1 223.0978 16.18
224.11 C13H12N4+ 2 224.1056 19.63
225.1144 C13H13N4+ 1 225.1135 3.99
232.0786 C14H8N4+ 2 232.0743 18.25
233.0847 C14H9N4+ 1 233.0822 10.75
234.0942 C14H10N4+ 2 234.09 17.86
235.094 C14H11N4+ 2 235.0978 -16.16
236.0903 C13H10N5+ 1 236.0931 -11.69
236.1045 C14H12N4+ 1 236.1056 -5.03
237.1048 C13H11N5+ 2 237.1009 16.37
238.1079 C12[13]CH11N5+ 1 238.1048 12.91
245.0741 C14H7N5+ 2 245.0696 18.23
246.0788 C14H8N5+ 1 246.0774 5.42
247.0884 C14H9N5+ 2 247.0852 12.82
248.0846 C13H8N6+ 2 248.0805 16.53
249.1034 C14H11N5+ 1 249.1009 10.07
250.101 C13H10N6+ 2 250.0961 19.59
251.1198 C14H13N5+ 2 251.1165 12.92
252.1143 C13H12N6+ 2 252.1118 9.92
259.0891 C15H9N5+ 2 259.0852 14.72
260.0958 C15H10N5+ 2 260.0931 10.41
261.0927 C14H9N6+ 2 261.0883 16.7
262.0997 C14H10N6+ 2 262.0961 13.63
263.1034 C13[13]CH10N6+ 1 263.1 12.86
264.1138 C14H12N6+ 2 264.1118 7.73
265.1234 C14H13N6+ 2 265.1196 14.38
266.1306 C14H14N6+ 2 266.1274 11.7
267.1344 C13[13]CH14N6+ 1 267.1313 11.6
274.0988 C15H10N6+ 2 274.0961 9.51
275.1061 C15H11N6+ 2 275.104 7.8
276.1148 C15H12N6+ 2 276.1118 10.88
277.1187 C14[13]CH12N6+ 1 277.1157 10.75
278.1233 C15H14N6+ 1 278.1274 -14.74
279.1316 C15H15N6+ 1 279.1353 -13.26
291.1312 C16H15N6+ 1 291.1353 -14.08
292.1392 C16H16N6+ 1 292.1431 -13.35
293.1455 C16H17N6+ 1 293.1509 -18.42
294.1492 C15[13]CH17N6+ 1 294.1548 -19.04
307.163 C17H19N6+ 1 307.1666 -11.72
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
123.0646 3456 144
142.059 676 28
143.0665 1600 66
144.0741 3284 137
145.0781 396 16
154.0546 4784 199
155.0617 1896 79
156.0702 2492 104
157.0781 2408 100
158.0853 2032 84
159.0904 416 17
166.0542 372 15
167.0627 940 39
168.0695 568 23
169.073 1836 76
170.0726 1820 76
171.0815 7380 308
172.0888 948 39
179.0505 308 12
180.0709 1188 49
181.0786 716 29
182.0813 604 25
183.0817 2276 95
184.0882 1100 45
185.0969 2588 108
186.1004 716 29
192.0579 1232 51
193.0658 3056 127
194.0726 568 23
195.0813 1548 64
196.0845 512 21
196.0895 468 19
197.0985 348 14
205.0666 1276 53
206.0748 1588 66
207.0817 4216 176
208.0872 724 30
209.0909 408 17
209.0971 368 15
210.0999 996 41
217.0669 1176 49
218.075 1184 49
219.0701 772 32
220.0779 8320 347
221.0818 1344 56
222.0917 936 39
223.1014 940 39
224.11 3824 159
225.1144 520 21
232.0786 1624 67
233.0847 884 36
234.0942 4316 180
235.094 1904 79
236.0903 712 29
236.1045 548 22
237.1048 6908 288
238.1079 804 33
245.0741 1588 66
246.0788 488 20
247.0884 1072 44
248.0846 4380 183
249.1034 4056 169
250.101 2932 122
251.1198 1488 62
252.1143 552 23
259.0891 3100 129
260.0958 1240 51
261.0927 2316 96
262.0997 12688 530
263.1034 3096 129
264.1138 4220 176
265.1234 3888 162
266.1306 23904 999
267.1344 2888 120
274.0988 696 29
275.1061 528 22
276.1148 13636 569
277.1187 3280 137
278.1233 1188 49
279.1316 17060 712
291.1312 2188 91
292.1392 1228 51
293.1455 7524 314
294.1492 1344 56
307.163 416 17
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