ACCESSION: MSBNK-Athens_Univ-AU274206
RECORD_TITLE: Imatinib; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.5-38.2 eV
AC$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 6.616 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: splash10-0006-0029500000-a401b8f1acb601ab6272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0489 C3H6N+ 1 56.0495 -10.68
58.0647 C3H8N+ 1 58.0651 -6.88
70.0643 C4H8N+ 1 70.0651 -11.15
99.0916 C5H11N2+ 1 99.0917 -0.36
119.0484 C6H5N3+ 2 119.0478 4.83
131.0593 C8H7N2+ 1 131.0604 -7.9
174.0901 C9H10N4+ 2 174.09 0.83
189.1367 C12H17N2+ 2 189.1386 -10.1
217.1324 C11H15N5+ 2 217.1322 0.74
218.1354 C10[13]CH15N5+ 1 218.1361 -3.39
221.1057 C15H13N2+ 2 221.1073 -7.36
222.0908 C15H12NO+ 2 222.0913 -2.56
223.0968 C13H11N4+ 2 223.0978 -4.6
247.0847 C14H9N5+ 2 247.0852 -2.31
264.1136 C16H14N3O+ 2 264.1131 1.7
265.0968 C14H11N5O+ 2 265.0958 3.79
290.1271 C16H14N6+ 2 290.1274 -1.1
351.1589 C23H19N4+ 2 351.1604 -4.3
366.1715 C23H20N5+ 2 366.1713 0.6
376.1537 C24H18N5+ 3 376.1557 -5.35
377.1402 C24H17N4O+ 2 377.1397 1.45
378.137 C23H16N5O+ 3 378.1349 5.33
379.1421 C23H17N5O+ 2 379.1428 -1.8
380.1448 C22[13]CH17N5O+ 1 380.1467 -5
394.1663 C24H20N5O+ 1 394.1662 0.09
395.1689 C23[13]CH20N5O+ 1 395.1701 -3.02
396.1733 C22[13]C2H20N5O+ 1 396.1735 -0.54
476.258 C29H30N7+ 1 476.2557 4.84
477.2555 C28[13]CH30N7+ 1 477.2596 -8.69
494.266 C29H32N7O+ 1 494.2663 -0.49
495.2688 C28[13]CH32N7O+ 1 495.2702 -2.87
496.2705 C27[13]C2H32N7O+ 1 496.2735 -6.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0489 1604 6
58.0647 2408 9
70.0643 3384 12
99.0916 4664 17
119.0484 1504 5
131.0593 1700 6
174.0901 2000 7
189.1367 4472 16
217.1324 56292 212
218.1354 7848 29
221.1057 2268 8
222.0908 10088 38
223.0968 2944 11
247.0847 2836 10
264.1136 4192 15
265.0968 5172 19
290.1271 3820 14
351.1589 2124 8
366.1715 2436 9
376.1537 2320 8
377.1402 3620 13
378.137 1664 6
379.1421 6924 26
380.1448 1876 7
394.1663 265052 999
395.1689 69276 261
396.1733 11128 41
476.258 5480 20
477.2555 1804 6
494.266 153228 577
495.2688 58288 219
496.2705 8144 30
//
