ACCESSION: MSBNK-Athens_Univ-AU274204
RECORD_TITLE: Imatinib; LC-ESI-QTOF; MS2; CE: 40 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 2742
CH$NAME: Imatinib
CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H31N7O
CH$EXACT_MASS: 493.2590086
CH$SMILES: CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
CH$LINK: CAS
220127-57-1
CH$LINK: CHEBI
45783
CH$LINK: KEGG
D08066
CH$LINK: PUBCHEM
CID:5291
CH$LINK: INCHIKEY
KTUFNOKKBVMGRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5101
CH$LINK: COMPTOX
DTXSID3037125
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 6.621 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$FOCUSED_ION: BASE_PEAK 247.6362
MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663
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: splash10-0006-0029000000-5e130fb3a79a86956b7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0479 C6H5N3+ 2 119.0478 0.79
131.0593 C8H7N2+ 1 131.0604 -8.22
158.0585 C8H6N4+ 2 158.0587 -0.99
174.0904 C9H10N4+ 2 174.09 2.29
189.1373 C12H17N2+ 2 189.1386 -6.76
194.0963 C14H12N+ 1 194.0964 -0.72
217.133 C11H15N5+ 2 217.1322 3.7
218.1363 C10[13]CH15N5+ 1 218.1361 0.72
221.1062 C15H13N2+ 2 221.1073 -5.15
222.0908 C15H12NO+ 2 222.0913 -2.39
223.0966 C13H11N4+ 2 223.0978 -5.62
238.1095 C15H14N2O+ 2 238.1101 -2.32
247.0859 C16H11N2O+ 2 247.0866 -2.6
264.1128 C16H14N3O+ 2 264.1131 -1.37
265.0963 C14H11N5O+ 2 265.0958 1.91
266.1004 C13[13]CH11N5O+ 1 266.0997 2.52
274.0966 C15H10N6+ 2 274.0961 1.78
290.1283 C16H14N6+ 2 290.1274 2.95
291.131 C15[13]CH14N6+ 1 291.1313 -1.32
351.123 C20H13N7+ 3 351.1227 0.73
351.1597 C23H19N4+ 2 351.1604 -2.01
366.1719 C23H20N5+ 2 366.1713 1.68
376.1541 C24H18N5+ 2 376.1557 -4.17
377.1398 C24H17N4O+ 2 377.1397 0.22
378.1355 C23H16N5O+ 2 378.1349 1.61
379.1422 C23H17N5O+ 2 379.1428 -1.37
380.1436 C22[13]CH17N5O+ 1 380.1467 -8.12
394.1664 C24H20N5O+ 1 394.1662 0.39
395.169 C23[13]CH20N5O+ 1 395.1701 -2.83
396.172 C22[13]C2H20N5O+ 1 396.1735 -3.83
476.2562 C29H30N7+ 1 476.2557 0.92
494.2672 C29H32N7O+ 1 494.2663 1.77
495.2682 C28[13]CH32N7O+ 1 495.2702 -3.93
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
119.0479 3176 9
131.0593 4120 12
158.0585 2280 6
174.0904 3280 9
189.1373 6496 19
194.0963 1964 5
217.133 36780 109
218.1363 5676 16
221.1062 5428 16
222.0908 31740 94
223.0966 9432 28
238.1095 1884 5
247.0859 8832 26
264.1128 13572 40
265.0963 13300 39
266.1004 1988 5
274.0966 1684 5
290.1283 9140 27
291.131 2204 6
351.123 2260 6
351.1597 5980 17
366.1719 3872 11
376.1541 4584 13
377.1398 6792 20
378.1355 5216 15
379.1422 21064 62
380.1436 4656 13
394.1664 335148 999
395.169 89504 266
396.172 10988 32
476.2562 4568 13
494.2672 8672 25
495.2682 2992 8
//
