ACCESSION: MSBNK-CASMI_2016-SM852103
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8521
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$EXACT_MASS: 493.25901
CH$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$LINK: KEGG
D08066
CH$LINK: PUBCHEM
CID:5291
CH$LINK: INCHIKEY
KTUFNOKKBVMGRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5101
CH$LINK: COMPTOX
DTXSID3037125
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.777 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.6365
MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-3379600000-f122458b106bcf2c8b8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.39
58.0653 C3H8N+ 1 58.0651 2.69
70.0652 C4H8N+ 1 70.0651 0.94
72.0808 C4H10N+ 1 72.0808 0.34
78.0338 C5H4N+ 1 78.0338 0.26
80.0495 C5H6N+ 1 80.0495 -0.28
82.0651 C5H8N+ 1 82.0651 -0.22
83.0604 C4H7N2+ 1 83.0604 -0.15
84.0682 C4H8N2+ 1 84.0682 -0.02
90.0464 C7H6+ 1 90.0464 -0.32
91.0542 C7H7+ 1 91.0542 0.16
94.0652 C6H8N+ 1 94.0651 0.47
95.0492 C6H7O+ 1 95.0491 0.68
97.076 C5H9N2+ 1 97.076 -0.08
98.0838 C5H10N2+ 1 98.0838 -0.08
99.0917 C5H11N2+ 1 99.0917 -0.01
100.0995 C5H12N2+ 1 100.0995 -0.39
101.1073 C5H13N2+ 1 101.1073 -0.09
104.0495 C7H6N+ 1 104.0495 0
105.0335 C7H5O+ 1 105.0335 -0.24
105.0447 C6H5N2+ 1 105.0447 -0.12
109.076 C6H9N2+ 1 109.076 -0.3
111.0917 C6H11N2+ 1 111.0917 -0.01
112.0996 C6H12N2+ 1 112.0995 0.48
115.0541 C9H7+ 1 115.0542 -0.72
117.0573 C8H7N+ 1 117.0573 0.24
118.0413 C8H6O+ 1 118.0413 0.03
119.0491 C8H7O+ 1 119.0491 -0.16
121.076 C7H9N2+ 1 121.076 -0.04
131.0495 C9H7O+ 1 131.0491 2.41
131.0604 C8H7N2+ 1 131.0604 -0.06
132.0444 C8H6NO+ 1 132.0444 -0.14
132.0682 C8H8N2+ 1 132.0682 -0.19
132.0806 C9H10N+ 1 132.0808 -1.01
135.0916 C8H11N2+ 1 135.0917 -0.67
146.0712 C8H8N3+ 1 146.0713 -0.46
146.0964 C10H12N+ 1 146.0964 -0.18
158.0602 C10H8NO+ 1 158.06 0.89
158.0715 C9H8N3+ 1 158.0713 1.16
160.0755 C10H10NO+ 1 160.0757 -1.27
162.0911 C10H12NO+ 1 162.0913 -1.58
167.0851 C13H11+ 1 167.0855 -2.51
173.0823 C9H9N4+ 1 173.0822 0.77
174.0662 C9H8N3O+ 1 174.0662 -0.14
174.0912 C11H12NO+ 1 174.0913 -0.62
174.1149 C11H14N2+ 1 174.1151 -1.17
179.0855 C14H11+ 1 179.0855 0.02
185.0823 C10H9N4+ 1 185.0822 0.61
189.1387 C12H17N2+ 1 189.1386 0.16
194.0965 C14H12N+ 1 194.0964 0.47
195.1045 C14H13N+ 1 195.1043 1.11
196.0992 C13H12N2+ 1 196.0995 -1.5
204.0809 C15H10N+ 1 204.0808 0.65
206.084 C14H10N2+ 1 206.0838 0.78
207.0678 C14H9NO+ 1 207.0679 -0.43
210.0915 C14H12NO+ 1 210.0913 0.59
210.1153 C14H14N2+ 1 210.1151 0.71
217.1336 C13H17N2O+ 1 217.1335 0.26
219.0917 C15H11N2+ 1 219.0917 -0.09
220.0755 C15H10NO+ 1 220.0757 -0.94
220.0997 C15H12N2+ 1 220.0995 1.11
221.1074 C15H13N2+ 1 221.1073 0.24
222.0913 C15H12NO+ 1 222.0913 -0.06
223.0991 C15H13NO+ 1 223.0992 -0.31
224.0949 C14H12N2O+ 1 224.0944 2.11
232.0632 C15H8N2O+ 1 232.0631 0.58
237.1022 C15H13N2O+ 1 237.1022 -0.28
237.1265 C15H15N3+ 2 237.126 1.95
238.1101 C15H14N2O+ 1 238.1101 0.32
239.1177 C15H15N2O+ 2 239.1179 -0.8
246.1024 C16H12N3+ 1 246.1026 -0.52
247.0866 C16H11N2O+ 1 247.0866 0.21
248.0944 C16H12N2O+ 1 248.0944 0.11
249.0896 C15H11N3O+ 1 249.0897 -0.17
249.1023 C16H13N2O+ 1 249.1022 0.25
259.0983 C16H11N4+ 2 259.0978 1.67
260.1054 C16H12N4+ 1 260.1056 -0.83
261.1008 C15H11N5+ 1 261.1009 -0.39
261.1136 C16H13N4+ 2 261.1135 0.3
262.1338 C17H16N3+ 1 262.1339 -0.21
263.1056 C16H13N3O+ 1 263.1053 0.94
263.1179 C17H15N2O+ 2 263.1179 -0.11
264.1132 C16H14N3O+ 1 264.1131 0.09
265.0972 C16H13N2O2+ 1 265.0972 0.31
272.1183 C18H14N3+ 2 272.1182 0.33
273.1023 C18H13N2O+ 1 273.1022 0.09
274.0972 C17H12N3O+ 2 274.0975 -0.94
275.1052 C17H13N3O+ 2 275.1053 -0.42
276.1247 C16H14N5+ 2 276.1244 1.2
277.1074 C14H11N7+ 2 277.107 1.4
288.1123 C16H12N6+ 2 288.1118 1.9
290.1289 C18H16N3O+ 2 290.1288 0.35
348.1366 C23H16N4+ 2 348.1369 -1.09
349.1452 C23H17N4+ 2 349.1448 1.24
350.1292 C23H16N3O+ 1 350.1288 1.22
351.1265 C24H17NO2+ 1 351.1254 3.11
351.162 C25H21NO+ 2 351.1618 0.65
361.1327 C23H15N5+ 2 361.1322 1.35
363.1247 C23H15N4O+ 1 363.124 1.88
364.1198 C22H14N5O+ 1 364.1193 1.52
364.1564 C25H20N2O+ 2 364.157 -1.77
365.1632 C23H19N5+ 2 365.1635 -0.88
366.1713 C23H20N5+ 2 366.1713 0.01
367.1554 C23H19N4O+ 2 367.1553 0.16
374.1408 C26H18N2O+ 2 374.1414 -1.46
375.1467 C24H17N5+ 1 375.1478 -3.03
376.1559 C24H18N5+ 2 376.1557 0.68
377.1398 C24H17N4O+ 2 377.1397 0.26
378.135 C23H16N5O+ 1 378.1349 0.23
379.1428 C23H17N5O+ 1 379.1428 0.04
393.1585 C24H19N5O+ 1 393.1584 0.25
394.1664 C24H20N5O+ 1 394.1662 0.45
396.1814 C24H22N5O+ 1 396.1819 -1.22
397.1882 C24H23N5O+ 1 397.1897 -3.71
476.2567 C29H30N7+ 1 476.2557 2.1
494.2665 C29H32N7O+ 1 494.2663 0.39
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
56.0497 540922.4 29
58.0653 1124831.2 62
70.0652 1538004.2 85
72.0808 186801.4 10
78.0338 27272.5 1
80.0495 31752.1 1
82.0651 23969.2 1
83.0604 101009.4 5
84.0682 260391.7 14
90.0464 57149.8 3
91.0542 231492.9 12
94.0652 21193.6 1
95.0492 19642.7 1
97.076 714515.2 39
98.0838 1026691.6 56
99.0917 2949192.8 163
100.0995 262801.8 14
101.1073 34235 1
104.0495 227599.9 12
105.0335 203631.4 11
105.0447 172039.2 9
109.076 169309.2 9
111.0917 783105.7 43
112.0996 180442 9
115.0541 18665.7 1
117.0573 18551 1
118.0413 215762.8 11
119.0491 1171808.2 64
121.076 313587.5 17
131.0495 126168.9 6
131.0604 1108178.9 61
132.0444 102199.3 5
132.0682 299323.4 16
132.0806 58122.4 3
135.0916 115308.9 6
146.0712 36546.8 2
146.0964 27785.2 1
158.0602 219387.7 12
158.0715 28956.7 1
160.0755 117435.7 6
162.0911 30264.5 1
167.0851 21585.4 1
173.0823 130261 7
174.0662 72642.3 4
174.0912 233692.3 12
174.1149 20449.3 1
179.0855 72914.4 4
185.0823 85138.4 4
189.1387 765123.1 42
194.0965 605958.6 33
195.1045 57470.3 3
196.0992 24803.2 1
204.0809 130085.2 7
206.084 412856.2 22
207.0678 89378.4 4
210.0915 20150.6 1
210.1153 24455.6 1
217.1336 2995585.8 166
219.0917 165845.4 9
220.0755 71060.9 3
220.0997 65901.1 3
221.1074 697535.1 38
222.0913 4207845 233
223.0991 820831.9 45
224.0949 32772.6 1
232.0632 28121.9 1
237.1022 83933.1 4
237.1265 22986.3 1
238.1101 698320.1 38
239.1177 33933.9 1
246.1024 25221.9 1
247.0866 2527518.5 140
248.0944 67685.8 3
249.0896 70679.3 3
249.1023 89542.3 4
259.0983 126238 6
260.1054 73924.3 4
261.1008 35191.9 1
261.1136 86170 4
262.1338 26623.6 1
263.1056 25569.8 1
263.1179 269252.2 14
264.1132 1842332.9 102
265.0972 1256361 69
272.1183 28531.4 1
273.1023 71013.9 3
274.0972 238411.1 13
275.1052 37283.4 2
276.1247 103384.6 5
277.1074 22894 1
288.1123 25452.2 1
290.1289 874975.6 48
348.1366 19567.2 1
349.1452 81262 4
350.1292 97241 5
351.1265 254364.2 14
351.162 451540.9 25
361.1327 131330.6 7
363.1247 35755.8 1
364.1198 38344.4 2
364.1564 80613.2 4
365.1632 31247.2 1
366.1713 420694.8 23
367.1554 33072.8 1
374.1408 27025.6 1
375.1467 19512.5 1
376.1559 554255.3 30
377.1398 730750.3 40
378.135 2587342.2 143
379.1428 1602254.4 88
393.1585 22788.9 1
394.1664 16375561 907
396.1814 69370.1 3
397.1882 28618.9 1
476.2567 387313.7 21
494.2665 18027274 999
//
