ACCESSION: MSBNK-Athens_Univ-AU274205
RECORD_TITLE: Imatinib; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.590 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$FOCUSED_ION: BASE_PEAK 247.636
MS$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: splash10-0097-0198000000-a334b6c0db913c0842fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0414 C8H6O+ 2 118.0413 0.95
119.0482 C6H5N3+ 2 119.0478 3.61
121.075 C7H9N2+ 1 121.076 -8.58
131.0593 C8H7N2+ 1 131.0604 -8.31
132.044 C8H6NO+ 2 132.0444 -3.05
132.0659 C8H8N2+ 2 132.0682 -17.4
133.0697 CH7N7O+ 1 133.0707 -7.05
146.0691 C8H8N3+ 2 146.0713 -15.11
146.0967 C10H12N+ 1 146.0964 2.1
156.0548 C9H6N3+ 2 156.0556 -5.16
158.0581 C8H6N4+ 2 158.0587 -3.66
160.074 C8H8N4+ 2 160.0743 -2.26
167.0841 C13H11+ 2 167.0855 -8.28
173.0812 C9H9N4+ 2 173.0822 -5.37
174.0654 C7H6N6+ 2 174.0648 2.91
174.0886 C9H10N4+ 2 174.09 -7.83
179.0835 C14H11+ 2 179.0855 -11.31
180.0895 C7H10N5O+ 2 180.088 8.25
185.0836 C12H11NO+ 2 185.0835 0.27
189.137 C12H17N2+ 2 189.1386 -8.41
194.0954 C14H12N+ 2 194.0964 -5.39
195.0991 C7H11N6O+ 1 195.0989 1.06
204.0796 C15H10N+ 2 204.0808 -5.86
205.0848 C14[13]CH10N+ 1 205.0847 0.6
206.0825 C14H10N2+ 2 206.0838 -6.57
207.0677 C14H9NO+ 2 207.0679 -1
207.0876 C13[13]CH10N2+ 1 207.0878 -0.63
208.0747 C12H8N4+ 2 208.0743 1.85
209.1065 C14H13N2+ 2 209.1073 -3.8
210.0896 C12H10N4+ 2 210.09 -1.82
210.1121 C7H12N7O+ 2 210.1098 11.24
212.1079 C14H14NO+ 2 212.107 4.5
217.1322 C13H17N2O+ 2 217.1335 -6.14
218.1372 C12[13]CH17N2O+ 1 218.1374 -1.12
219.0913 C15H11N2+ 2 219.0917 -1.63
220.0977 C15H12N2+ 2 220.0995 -8.08
221.1065 C15H13N2+ 2 221.1073 -3.88
222.0907 C13H10N4+ 2 222.09 2.97
223.0966 C13H11N4+ 2 223.0978 -5.48
224.0997 C12[13]CH11N4+ 1 224.1017 -8.84
232.0632 C15H8N2O+ 2 232.0631 0.37
237.102 C15H13N2O+ 2 237.1022 -0.93
237.1249 C15H15N3+ 2 237.126 -4.8
238.1091 C15H14N2O+ 2 238.1101 -4.05
239.1157 C14[13]CH14N2O+ 1 239.114 7.29
247.086 C14H9N5+ 2 247.0852 3.14
248.0894 C13[13]CH9N5+ 1 248.0892 1.11
249.0999 C14H11N5+ 2 249.1009 -3.9
259.0959 C16H11N4+ 2 259.0978 -7.43
260.1044 C16H12N4+ 2 260.1056 -4.89
261.1098 C16H13N4+ 2 261.1135 -14.18
262.1032 C15H12N5+ 2 262.1087 -21.11
262.1142 C15H12N5+ 2 262.1087 20.92
263.1169 C15H13N5+ 2 263.1165 1.43
264.1124 C14H12N6+ 2 264.1118 2.45
265.096 C14H11N5O+ 2 265.0958 0.73
266.0999 C13[13]CH11N5O+ 1 266.0997 0.86
273.1019 C18H13N2O+ 2 273.1022 -1.36
274.0972 C17H12N3O+ 2 274.0975 -1.13
275.1037 C15H11N6+ 2 275.104 -1.16
276.1235 C18H16N2O+ 2 276.1257 -7.88
277.109 C16H13N4O+ 2 277.1084 2.29
277.1288 C17[13]CH16N2O+ 1 277.1296 -2.84
290.1281 C16H14N6+ 2 290.1274 2.16
291.1309 C15[13]CH14N6+ 1 291.1313 -1.66
349.1438 C23H17N4+ 2 349.1448 -2.83
350.1361 C22H16N5+ 4 350.14 -11.17
351.1241 C22H15N4O+ 3 351.124 0.14
351.1597 C23H19N4+ 2 351.1604 -2.1
352.1375 C21H16N6+ 4 352.1431 -15.94
352.1621 C22[13]CH19N4+ 1 352.1643 -6.27
353.1374 C20H15N7+ 3 353.1383 -2.74
359.1285 C24H15N4+ 2 359.1291 -1.66
361.1309 C23H15N5+ 2 361.1322 -3.47
363.1224 C21H13N7+ 3 363.1227 -0.83
364.1202 C22H14N5O+ 3 364.1193 2.46
364.1547 C23H18N5+ 2 364.1557 -2.61
365.1289 C22H15N5O+ 3 365.1271 5.01
365.1658 C25H21N2O+ 2 365.1648 2.63
366.171 C23H20N5+ 2 366.1713 -0.87
367.1579 C22H19N6+ 3 367.1666 -23.55
367.1727 C22[13]CH20N5+ 1 367.1752 -6.8
368.1562 C23H20N4O+ 4 368.1632 -18.83
368.1717 C21[13]C2H20N5+ 1 368.1786 -18.82
376.1548 C24H18N5+ 2 376.1557 -2.29
377.1397 C24H17N4O+ 2 377.1397 0.05
378.1353 C23H16N5O+ 2 378.1349 0.97
379.142 C23H17N5O+ 2 379.1428 -2.05
380.1439 C22[13]CH17N5O+ 1 380.1467 -7.17
381.1507 C21[13]C2H17N5O+ 1 381.15 1.75
394.1661 C24H20N5O+ 1 394.1662 -0.29
395.169 C23[13]CH20N5O+ 1 395.1701 -2.82
396.1718 C22[13]C2H20N5O+ 1 396.1735 -4.2
412.1757 C29H22N3+ 2 412.1808 -12.51
476.2514 C29H30N7+ 1 476.2557 -9.09
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
118.0414 820 6
119.0482 4228 33
121.075 3036 24
131.0593 14096 112
132.044 1144 9
132.0659 3312 26
133.0697 664 5
146.0691 844 6
146.0967 784 6
156.0548 744 5
158.0581 3076 24
160.074 1268 10
167.0841 628 5
173.0812 4504 35
174.0654 988 7
174.0886 1920 15
179.0835 1100 8
180.0895 700 5
185.0836 852 6
189.137 2828 22
194.0954 10532 84
195.0991 2728 21
204.0796 2844 22
205.0848 668 5
206.0825 6064 48
207.0677 1368 10
207.0876 800 6
208.0747 696 5
209.1065 636 5
210.0896 756 6
210.1121 664 5
212.1079 1036 8
217.1322 6408 51
218.1372 716 5
219.0913 2000 15
220.0977 736 5
221.1065 14760 117
222.0907 74160 592
223.0966 26524 211
224.0997 4572 36
232.0632 836 6
237.102 2104 16
237.1249 1036 8
238.1091 9976 79
239.1157 1856 14
247.086 43476 347
248.0894 9596 76
249.0999 2644 21
259.0959 1156 9
260.1044 1512 12
261.1098 1828 14
262.1032 1000 7
262.1142 736 5
263.1169 3676 29
264.1124 35772 285
265.096 27064 216
266.0999 4860 38
273.1019 952 7
274.0972 3828 30
275.1037 2092 16
276.1235 3396 27
277.109 636 5
277.1288 856 6
290.1281 22316 178
291.1309 5188 41
349.1438 1344 10
350.1361 2408 19
351.1241 5416 43
351.1597 7768 62
352.1375 1420 11
352.1621 2620 20
353.1374 696 5
359.1285 788 6
361.1309 2364 18
363.1224 920 7
364.1202 764 6
364.1547 2652 21
365.1289 696 5
365.1658 1256 10
366.171 12852 102
367.1579 2832 22
367.1727 3768 30
368.1562 676 5
368.1717 628 5
376.1548 11976 95
377.1397 10400 83
378.1353 25724 205
379.142 49132 392
380.1439 14064 112
381.1507 1584 12
394.1661 125076 999
395.169 39572 316
396.1718 4364 34
412.1757 788 6
476.2514 1140 9
//
