ACCESSION: MSBNK-Athens_Univ-AU117804
RECORD_TITLE: Baquiloprim; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.5 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$FOCUSED_ION: BASE_PEAK 309.1719
MS$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$SPLASH: splash10-016r-0190000000-a40bf6db771e01361290
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0642 C6H7N4+ 1 135.0665 -17.03
143.0709 C10H9N+ 1 143.073 -14.68
144.0785 C10H10N+ 1 144.0808 -15.96
154.0552 C10H6N2+ 1 154.0525 17.53
155.0632 C10H7N2+ 1 155.0604 18.06
156.0707 C10H8N2+ 1 156.0682 16.02
157.0781 C10H9N2+ 1 157.076 13.37
158.0938 C11H12N+ 1 158.0964 -16.45
167.0698 C12H9N+ 1 167.073 -19.15
169.0665 C10H7N3+ 2 169.0634 18.34
170.0734 C10H8N3+ 1 170.0713 12.35
171.0825 C10H9N3+ 1 171.0791 19.87
172.0862 C9[13]CH9N3+ 1 172.083 18.6
180.0715 C12H8N2+ 1 180.0682 18.33
182.0741 C11H8N3+ 2 182.0713 15.38
183.0818 C11H9N3+ 1 183.0791 14.75
184.09 C11H10N3+ 1 184.0869 16.84
185.0977 C11H11N3+ 1 185.0947 16.21
187.1126 C11H13N3+ 2 187.1104 11.76
193.0731 C13H9N2+ 2 193.076 -15.02
195.0824 C12H9N3+ 2 195.0791 16.92
206.0743 C13H8N3+ 1 206.0713 14.8
207.0825 C13H9N3+ 2 207.0791 16.42
208.09 C13H10N3+ 1 208.0869 14.59
217.0677 C14H7N3+ 2 217.0634 19.66
218.0754 C14H8N3+ 2 218.0713 18.99
219.0826 C14H9N3+ 1 219.0791 15.87
220.0775 C13H8N4+ 2 220.0743 14.54
221.0836 C13H9N4+ 1 221.0822 6.62
222.0987 C14H12N3+ 2 222.1026 -17.56
224.11 C13H12N4+ 2 224.1056 19.64
232.079 C14H8N4+ 2 232.0743 19.92
233.0864 C14H9N4+ 2 233.0822 18.02
234.0945 C14H10N4+ 2 234.09 19.23
235.0984 C14H11N4+ 1 235.0978 2.39
236.0975 C13H10N5+ 2 236.0931 11.84
237.1055 C13H11N5+ 2 237.1009 19.44
238.1083 C13H12N5+ 1 238.1087 -1.57
245.0749 C14H7N5+ 2 245.0696 21.66
247.0896 C14H9N5+ 2 247.0852 17.58
248.0852 C13H8N6+ 2 248.0805 18.81
249.103 C14H11N5+ 1 249.1009 8.26
250.1028 C14H12N5+ 2 250.1087 -23.7
251.1142 C14H13N5+ 1 251.1165 -9.5
252.1154 C13H12N6+ 2 252.1118 14.21
259.0894 C15H9N5+ 2 259.0852 15.98
260.0953 C15H10N5+ 2 260.0931 8.43
261.102 C15H11N5+ 1 261.1009 4.19
262.0993 C14H10N6+ 2 262.0961 12.2
263.1032 C13[13]CH10N6+ 1 263.1 11.81
264.1138 C14H12N6+ 1 264.1118 7.59
265.1227 C14H13N6+ 2 265.1196 11.58
266.1308 C14H14N6+ 2 266.1274 12.46
267.1335 C13[13]CH14N6+ 1 267.1313 8.18
268.1383 C14H16N6+ 1 268.1431 -17.93
275.1073 C15H11N6+ 2 275.104 12.17
277.1221 C15H13N6+ 2 277.1196 8.91
278.1267 C14[13]CH13N6+ 1 278.1235 11.42
279.1298 C15H15N6+ 1 279.1353 -19.71
280.1338 C14[13]CH15N6+ 1 280.1392 -19.28
281.1307 C15H15N5O+ 4 281.1271 12.75
290.128 C16H14N6+ 1 290.1274 2.05
291.1267 C16H15N6+ 1 291.1353 -29.3
292.1379 C16H16N6+ 1 292.1431 -17.8
294.1468 C17H18N4O+ 2 294.1475 -2.26
295.1502 C15H17N7+ 4 295.154 -12.76
307.162 C17H19N6+ 1 307.1666 -14.98
308.1649 C16[13]CH19N6+ 1 308.1705 -18.17
309.178 C17H21N6+ 1 309.1822 -13.58
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
135.0642 352 6
143.0709 776 13
144.0785 1676 29
154.0552 1616 28
155.0632 2244 39
156.0707 1116 19
157.0781 664 11
158.0938 820 14
167.0698 312 5
169.0665 1020 18
170.0734 1604 28
171.0825 17992 318
172.0862 3044 53
180.0715 360 6
182.0741 352 6
183.0818 1432 25
184.09 896 15
185.0977 3208 56
187.1126 936 16
193.0731 404 7
195.0824 300 5
206.0743 584 10
207.0825 1188 21
208.09 404 7
217.0677 664 11
218.0754 1252 22
219.0826 636 11
220.0775 2088 36
221.0836 576 10
222.0987 372 6
224.11 908 16
232.079 448 7
233.0864 588 10
234.0945 1236 21
235.0984 1200 21
236.0975 336 5
237.1055 2036 36
238.1083 444 7
245.0749 352 6
247.0896 612 10
248.0852 2332 41
249.103 1548 27
250.1028 1368 24
251.1142 568 10
252.1154 344 6
259.0894 892 15
260.0953 1384 24
261.102 1232 21
262.0993 14128 250
263.1032 2460 43
264.1138 2200 38
265.1227 4792 84
266.1308 56404 999
267.1335 6168 109
268.1383 476 8
275.1073 412 7
277.1221 14700 260
278.1267 2524 44
279.1298 43516 770
280.1338 5240 92
281.1307 384 6
290.128 320 5
291.1267 2008 35
292.1379 4044 71
294.1468 8524 150
295.1502 980 17
307.162 6964 123
308.1649 1372 24
309.178 2192 38
//
