ACCESSION: MSBNK-Athens_Univ-AU117803
RECORD_TITLE: Baquiloprim; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.6 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$SPLASH: splash10-0a4l-0196000000-f2ad95a7eade6676a6d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.0702 C11H9N+ 1 155.073 -18.06
171.0818 C10H9N3+ 1 171.0791 15.78
172.0861 C9[13]CH9N3+ 1 172.083 18.01
173.0947 C10H11N3+ 1 173.0947 -0.37
184.0901 C11H10N3+ 1 184.0869 17.38
185.0981 C11H11N3+ 1 185.0947 18.37
187.1137 C11H13N3+ 2 187.1104 17.64
234.0935 C14H10N4+ 2 234.09 15.14
248.0841 C13H8N6+ 2 248.0805 14.51
260.0961 C15H10N5+ 2 260.0931 11.63
262.0997 C14H10N6+ 2 262.0961 13.48
263.1043 C14H11N6+ 1 263.104 1.32
264.1142 C14H12N6+ 2 264.1118 8.99
265.1245 C14H13N6+ 2 265.1196 18.48
266.1303 C14H14N6+ 2 266.1274 10.77
267.1337 C13[13]CH14N6+ 1 267.1313 8.81
276.1145 C15H12N6+ 2 276.1118 9.73
277.1226 C15H13N6+ 2 277.1196 10.6
278.1251 C14[13]CH13N6+ 1 278.1235 5.73
279.1298 C15H15N6+ 1 279.1353 -19.70
280.1337 C14[13]CH15N6+ 1 280.1392 -19.63
292.1363 C16H16N6+ 1 292.1431 -23.28
294.1533 C16H18N6+ 1 294.1587 -18.36
295.1572 C15[13]CH18N6+ 1 295.1626 -18.3
296.1559 C16H18N5O+ 4 296.1506 17.78
307.1605 C17H19N6+ 1 307.1666 -19.86
308.1645 C16[13]CH19N6+ 1 308.1705 -19.47
309.1764 C17H21N6+ 1 309.1822 -18.76
310.1802 C16[13]CH21N6+ 1 310.1861 -19.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
155.0702 600 7
171.0818 21532 278
172.0861 2968 38
173.0947 452 5
184.0901 596 7
185.0981 1200 15
187.1137 2504 32
234.0935 416 5
248.0841 604 7
260.0961 412 5
262.0997 3764 48
263.1043 668 8
264.1142 876 11
265.1245 1388 17
266.1303 30480 394
267.1337 3068 39
276.1145 4004 51
277.1226 20692 268
278.1251 3104 40
279.1298 15112 195
280.1337 2100 27
292.1363 1944 25
294.1533 57024 738
295.1572 5932 76
296.1559 428 5
307.1605 21796 282
308.1645 3440 44
309.1764 77128 999
310.1802 9124 118
//
