ACCESSION: MSBNK-Eawag-EQ363304
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3633
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: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
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
152459-95-5
CH$LINK: CHEBI
45783
CH$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 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.6364
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00ba-3494000000-19e7d8361f050ec8b637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
52.0182 C3H2N+ 1 52.0182 0.09
53.0386 C4H5+ 1 53.0386 0.63
55.0416 C3H5N+ 1 55.0417 -0.37
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.36
58.0651 C3H8N+ 1 58.0651 -0.1
63.0226 C5H3+ 1 63.0229 -4.39
65.0385 C5H5+ 1 65.0386 -0.87
66.0464 C5H6+ 1 66.0464 -0.18
68.0255 C4H4O+ 1 68.0257 -2.3
68.0495 C4H6N+ 1 68.0495 0.06
69.0448 C3H5N2+ 1 69.0447 0.51
69.0572 C4H7N+ 1 69.0573 -2.04
70.0651 C4H8N+ 1 70.0651 -0.51
71.0603 C3H7N2+ 1 71.0604 -0.91
71.0731 C4H9N+ 1 71.073 2.52
72.0807 C4H10N+ 1 72.0808 -0.77
77.0385 C6H5+ 1 77.0386 -1.38
78.0337 C5H4N+ 1 78.0338 -1.99
79.0543 C6H7+ 1 79.0542 1.31
80.0494 C5H6N+ 1 80.0495 -1.07
82.0525 C4H6N2+ 1 82.0525 -0.85
82.065 C5H8N+ 1 82.0651 -1.9
83.0603 C4H7N2+ 1 83.0604 -1.14
84.0682 C4H8N2+ 1 84.0682 -0.47
85.076 C4H9N2+ 1 85.076 -0.53
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.07
93.0572 C6H7N+ 1 93.0573 -0.76
94.065 C6H8N+ 1 94.0651 -0.91
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.63
96.0679 C5H8N2+ 1 96.0682 -2.7
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 -0.2
99.0916 C5H11N2+ 1 99.0917 -0.35
100.0994 C5H12N2+ 1 100.0995 -1.1
101.1074 C5H13N2+ 1 101.1073 0.45
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.82
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0698 C8H9+ 1 105.0699 -0.35
106.0653 C7H8N+ 1 106.0651 1.64
107.0492 C7H7O+ 1 107.0491 0.18
109.0648 C7H9O+ 1 109.0648 0.17
109.076 C6H9N2+ 1 109.076 -0.41
111.0916 C6H11N2+ 1 111.0917 -0.58
112.0995 C6H12N2+ 1 112.0995 -0.44
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.22
117.0572 C8H7N+ 1 117.0573 -0.6
118.0413 C8H6O+ 1 118.0413 -0.56
118.0651 C8H8N+ 1 118.0651 -0.13
119.0491 C8H7O+ 1 119.0491 -0.09
119.0603 C7H7N2+ 1 119.0604 -0.37
121.0649 C8H9O+ 1 121.0648 0.82
121.076 C7H9N2+ 1 121.076 -0.45
122.0363 C7H6O2+ 1 122.0362 0.57
129.0447 C8H5N2+ 1 129.0447 -0.04
129.0572 C9H7N+ 1 129.0573 -0.86
129.0697 C10H9+ 1 129.0699 -1.29
130.0651 C9H8N+ 1 130.0651 -0.35
131.0495 C9H7O+ 1 131.0491 2.81
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0444 C8H6NO+ 1 132.0444 -0.15
132.0682 C8H8N2+ 1 132.0682 -0.38
132.0807 C9H10N+ 1 132.0808 -0.88
133.076 C8H9N2+ 1 133.076 -0.04
135.0916 C8H11N2+ 1 135.0917 -0.55
143.0731 C10H9N+ 1 143.073 1.32
144.0808 C10H10N+ 1 144.0808 0.03
146.0599 C9H8NO+ 1 146.06 -0.69
146.0711 C8H8N3+ 1 146.0713 -0.92
146.0962 C10H12N+ 1 146.0964 -1.75
147.0555 C8H7N2O+ 1 147.0553 1.23
148.0993 C9H12N2+ 1 148.0995 -1.28
152.062 C12H8+ 1 152.0621 -0.54
154.0648 C11H8N+ 1 154.0651 -2.37
156.0556 C9H6N3+ 1 156.0556 -0.34
158.06 C10H8NO+ 1 158.06 0.06
158.0709 C9H8N3+ 1 158.0713 -2.24
158.0966 C11H12N+ 1 158.0964 1.1
160.0756 C10H10NO+ 1 160.0757 -0.44
162.0913 C10H12NO+ 1 162.0913 -0.43
163.0635 C9H9NO2+ 1 163.0628 4.66
165.0697 C13H9+ 1 165.0699 -1.01
166.0651 C12H8N+ 1 166.0651 -0.21
167.0734 C12H9N+ 1 167.073 2.75
167.0855 C13H11+ 1 167.0855 0.08
168.0804 C12H10N+ 1 168.0808 -2.06
169.0885 C12H11N+ 1 169.0886 -0.3
171.0666 C9H7N4+ 1 171.0665 0.28
171.0791 C10H9N3+ 1 171.0791 0.07
172.0751 C9H8N4+ 2 172.0743 4.37
173.0822 C9H9N4+ 1 173.0822 0.04
174.0662 C9H8N3O+ 1 174.0662 0.3
174.0915 C11H12NO+ 1 174.0913 0.69
174.1153 C11H14N2+ 1 174.1151 0.86
177.0697 C14H9+ 1 177.0699 -1.17
178.0649 C13H8N+ 1 178.0651 -1.38
178.0775 C14H10+ 1 178.0777 -1.13
179.0731 C13H9N+ 1 179.073 0.95
179.0854 C14H11+ 1 179.0855 -0.54
180.0807 C13H10N+ 1 180.0808 -0.31
180.0934 C14H12+ 1 180.0934 0.55
181.0647 C13H9O+ 1 181.0648 -0.5
181.0883 C13H11N+ 1 181.0886 -1.44
185.0822 C10H9N4+ 1 185.0822 -0.01
187.1232 C12H15N2+ 1 187.123 1.31
188.13 C12H16N2+ 1 188.1308 -4.25
189.1388 C12H17N2+ 1 189.1386 0.71
190.0653 C14H8N+ 1 190.0651 1.08
192.0806 C14H10N+ 1 192.0808 -0.65
193.0886 C14H11N+ 1 193.0886 -0.06
194.0964 C14H12N+ 1 194.0964 0.02
195.0804 C14H11O+ 1 195.0804 -0.11
195.1042 C14H13N+ 1 195.1043 -0.41
196.076 C13H10NO+ 1 196.0757 1.32
196.0994 C13H12N2+ 1 196.0995 -0.25
197.083 C13H11NO+ 2 197.0835 -2.36
203.073 C15H9N+ 1 203.073 0.49
204.0808 C15H10N+ 1 204.0808 0.12
205.076 C14H9N2+ 1 205.076 0.03
205.0886 C15H11N+ 1 205.0886 -0.2
206.0839 C14H10N2+ 1 206.0838 0.15
207.0679 C14H9NO+ 1 207.0679 0.41
207.0918 C14H11N2+ 1 207.0917 0.65
208.0758 C14H10NO+ 1 208.0757 0.72
209.1072 C14H13N2+ 1 209.1073 -0.36
210.0914 C14H12NO+ 1 210.0913 0.19
210.1153 C14H14N2+ 1 210.1151 0.81
212.1065 C14H14NO+ 2 212.107 -2.27
217.1334 C13H17N2O+ 1 217.1335 -0.83
218.0832 C15H10N2+ 1 218.0838 -3.16
219.0917 C15H11N2+ 1 219.0917 0.12
220.0757 C15H10NO+ 1 220.0757 0
220.0996 C15H12N2+ 1 220.0995 0.41
221.0842 C15H11NO+ 1 221.0835 3.28
221.1073 C15H13N2+ 1 221.1073 -0.11
222.0914 C15H12NO+ 1 222.0913 0.04
223.0991 C15H13NO+ 1 223.0992 -0.34
224.0944 C14H12N2O+ 1 224.0944 -0.02
224.1051 C13H12N4+ 1 224.1056 -2.53
229.0762 C16H9N2+ 1 229.076 0.68
231.0792 C15H9N3+ 1 231.0791 0.27
231.0917 C16H11N2+ 1 231.0917 0.15
232.0632 C15H8N2O+ 1 232.0631 0.37
232.0873 C15H10N3+ 2 232.0869 1.79
232.0994 C16H12N2+ 1 232.0995 -0.39
234.0793 C15H10N2O+ 1 234.0788 2.29
234.09 C14H10N4+ 1 234.09 0.01
234.1019 C15H12N3+ 1 234.1026 -2.84
235.0871 C15H11N2O+ 1 235.0866 1.96
235.0984 C14H11N4+ 2 235.0978 2.29
235.1107 C15H13N3+ 2 235.1104 1.24
235.1228 C16H15N2+ 1 235.123 -0.53
236.1183 C15H14N3+ 1 236.1182 0.36
237.1022 C15H13N2O+ 1 237.1022 -0.04
237.1262 C15H15N3+ 2 237.126 0.68
238.11 C15H14N2O+ 1 238.1101 -0.1
239.118 C15H15N2O+ 1 239.1179 0.38
245.0951 C16H11N3+ 2 245.0947 1.47
245.107 C17H13N2+ 1 245.1073 -1.53
246.0783 C16H10N2O+ 2 246.0788 -1.85
246.0903 C15H10N4+ 2 246.09 1.23
246.1028 C16H12N3+ 2 246.1026 0.88
247.0866 C16H11N2O+ 1 247.0866 0.04
248.0824 C15H10N3O+ 1 248.0818 2.43
248.0944 C16H12N2O+ 1 248.0944 0.06
248.1062 C15H12N4+ 2 248.1056 2.06
249.0896 C15H11N3O+ 2 249.0897 -0.46
249.1023 C16H13N2O+ 1 249.1022 0.28
249.1138 C15H13N4+ 2 249.1135 1.15
256.0869 C17H10N3+ 1 256.0869 -0.21
257.0952 C17H11N3+ 2 257.0947 1.64
258.0786 C17H10N2O+ 2 258.0788 -0.64
259.0759 C18H11O2+ 1 259.0754 2.29
259.0977 C16H11N4+ 1 259.0978 -0.32
260.0817 C16H10N3O+ 2 260.0818 -0.46
260.1055 C16H12N4+ 1 260.1056 -0.45
261.1009 C15H11N5+ 1 261.1009 0.09
261.1136 C16H13N4+ 2 261.1135 0.56
262.0971 C16H12N3O+ 2 262.0975 -1.56
262.1089 C15H12N5+ 2 262.1087 0.53
262.1338 C17H16N3+ 1 262.1339 -0.09
263.1058 C16H13N3O+ 1 263.1053 1.89
263.1178 C17H15N2O+ 2 263.1179 -0.23
264.1131 C16H14N3O+ 2 264.1131 -0.11
265.0971 C16H13N2O2+ 1 265.0972 -0.02
270.1019 C18H12N3+ 1 270.1026 -2.31
271.1099 C18H13N3+ 1 271.1104 -1.77
272.0811 C17H10N3O+ 2 272.0818 -2.86
272.1178 C18H14N3+ 1 272.1182 -1.45
273.0889 C17H11N3O+ 2 273.0897 -2.91
273.102 C18H13N2O+ 2 273.1022 -0.91
274.0973 C17H12N3O+ 2 274.0975 -0.69
274.1087 C16H12N5+ 1 274.1087 -0.26
275.1174 C18H15N2O+ 2 275.1179 -1.85
276.1245 C16H14N5+ 2 276.1244 0.32
277.1084 C16H13N4O+ 2 277.1084 0.12
288.0873 C16H10N5O+ 1 288.088 -2.28
288.1134 C18H14N3O+ 1 288.1131 0.91
290.1288 C18H16N3O+ 2 290.1288 -0.13
297.1133 C19H13N4+ 2 297.1135 -0.45
301.1085 C18H13N4O+ 2 301.1084 0.37
308.1192 C23H16O+ 2 308.1196 -1.25
309.1273 C23H17O+ 2 309.1274 -0.39
315.1253 C19H15N4O+ 1 315.124 4.13
323.1293 C21H15N4+ 2 323.1291 0.67
324.1513 C24H20O+ 1 324.1509 1.28
326.1292 C21H16N3O+ 1 326.1288 1.23
332.1178 C23H14N3+ 1 332.1182 -1.37
333.1136 C22H13N4+ 2 333.1135 0.44
335.1291 C24H17NO+ 2 335.1305 -3.99
336.1373 C24H18NO+ 2 336.1383 -2.98
337.1452 C22H17N4+ 2 337.1448 1.15
338.1283 C22H16N3O+ 2 338.1288 -1.56
339.1249 C21H15N4O+ 1 339.124 2.57
339.1605 C22H19N4+ 2 339.1604 0.2
346.1076 C22H12N5+ 1 346.1087 -3.27
347.1286 C23H15N4+ 1 347.1291 -1.54
349.1449 C23H17N4+ 2 349.1448 0.34
350.1418 C24H18N2O+ 1 350.1414 1.19
351.1238 C22H15N4O+ 2 351.124 -0.73
351.1465 C22H17N5+ 1 351.1478 -3.95
351.1617 C23H19N4+ 2 351.1604 3.66
352.1449 C23H18N3O+ 1 352.1444 1.31
359.129 C24H15N4+ 2 359.1291 -0.29
361.1086 C23H13N4O+ 2 361.1084 0.53
361.1317 C23H15N5+ 2 361.1322 -1.27
362.1166 C23H14N4O+ 2 362.1162 1.01
363.1242 C23H15N4O+ 2 363.124 0.39
364.119 C22H14N5O+ 1 364.1193 -0.9
364.1553 C23H18N5+ 2 364.1557 -1.16
365.1634 C23H19N5+ 2 365.1635 -0.35
366.1715 C23H20N5+ 2 366.1713 0.38
367.1555 C23H19N4O+ 2 367.1553 0.44
374.1398 C24H16N5+ 2 374.14 -0.51
375.1237 C24H15N4O+ 2 375.124 -1.01
375.1478 C24H17N5+ 2 375.1478 -0.05
376.1556 C24H18N5+ 2 376.1557 -0.06
377.1402 C24H17N4O+ 2 377.1397 1.23
378.1351 C23H16N5O+ 1 378.1349 0.49
379.1428 C23H17N5O+ 1 379.1428 0.13
392.1504 C24H18N5O+ 1 392.1506 -0.42
393.1584 C24H19N5O+ 1 393.1584 -0.06
394.1664 C24H20N5O+ 1 394.1662 0.44
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
50.015 4770.7 1
52.0182 20226.1 5
53.0386 6616.6 1
55.0416 5224.1 1
56.0495 413564.2 120
57.0573 17109.2 5
58.0651 950053.2 277
63.0226 3987.9 1
65.0385 15880.7 4
66.0464 54920.2 16
68.0255 3471.3 1
68.0495 25545.5 7
69.0448 4808.8 1
69.0572 13449.2 3
70.0651 910735.5 266
71.0603 18840 5
71.0731 3465.7 1
72.0807 118747.1 34
77.0385 8234.6 2
78.0337 35263.6 10
79.0543 6197.6 1
80.0494 58799.5 17
82.0525 6659.1 1
82.065 27637.6 8
83.0603 63805.4 18
84.0682 149050.2 43
85.076 13532.8 3
89.0386 22279.2 6
90.0464 121567.6 35
91.0542 216796 63
93.0572 3802.6 1
94.065 27467.9 8
95.0491 18398.9 5
96.0443 26439.6 7
96.0679 6909.1 2
97.076 254633 74
98.0838 428569.2 125
99.0916 645206.2 188
100.0994 57506.6 16
101.1074 19035.3 5
103.0542 24129.4 7
104.0494 228277.4 66
105.0335 237689.7 69
105.0447 220458.9 64
105.0698 22916.6 6
106.0653 5065.9 1
107.0492 7119 2
109.0648 25957.1 7
109.076 37660.1 11
111.0916 180941.6 52
112.0995 70365.2 20
115.0542 8202.3 2
116.0494 5555.2 1
117.0572 18591.1 5
118.0413 270890.4 79
118.0651 30007.8 8
119.0491 628013.7 183
119.0603 72783.6 21
121.0649 16981.5 4
121.076 213577.2 62
122.0363 38944 11
129.0447 5597.3 1
129.0572 5317.2 1
129.0697 5259.1 1
130.0651 48469.6 14
131.0495 116500.4 34
131.0603 1082441.4 316
132.0444 68841.7 20
132.0682 196462.6 57
132.0807 33079.4 9
133.076 4897.7 1
135.0916 33718.4 9
143.0731 4195.2 1
144.0808 5458.4 1
146.0599 29234.9 8
146.0711 45229.8 13
146.0962 24631.6 7
147.0555 15730.8 4
148.0993 5499.8 1
152.062 19112 5
154.0648 4542.2 1
156.0556 32045 9
158.06 126575.1 37
158.0709 49681.9 14
158.0966 8276.4 2
160.0756 38913 11
162.0913 7716.8 2
163.0635 5096.6 1
165.0697 43652.1 12
166.0651 4925.2 1
167.0734 4359.5 1
167.0855 82859.5 24
168.0804 4201.1 1
169.0885 4019.3 1
171.0666 23998.3 7
171.0791 8081.1 2
172.0751 5590.5 1
173.0822 143940.8 42
174.0662 84871.8 24
174.0915 46808.5 13
174.1153 17279.2 5
177.0697 19912.7 5
178.0649 14034.9 4
178.0775 57661.1 16
179.0731 48481.6 14
179.0854 81301.9 23
180.0807 23745.1 6
180.0934 3812.7 1
181.0647 3548.1 1
181.0883 7086.7 2
185.0822 30874.8 9
187.1232 4112.8 1
188.13 4173.6 1
189.1388 54576.5 15
190.0653 4840.6 1
192.0806 36238.4 10
193.0886 51470.3 15
194.0964 801793.9 234
195.0804 43849.8 12
195.1042 59224.5 17
196.076 24861.6 7
196.0994 26215.2 7
197.083 44844.7 13
203.073 21729.9 6
204.0808 163407.3 47
205.076 36806.9 10
205.0886 54621.2 15
206.0839 467577 136
207.0679 98598.6 28
207.0918 7265.1 2
208.0758 73614.5 21
209.1072 46090.5 13
210.0914 36012.2 10
210.1153 35572.3 10
212.1065 27284.6 7
217.1334 24733.3 7
218.0832 8539.5 2
219.0917 265175.6 77
220.0757 70992.2 20
220.0996 94855.5 27
221.0842 30476.3 8
221.1073 326539.1 95
222.0914 2766948 809
223.0991 782269.7 228
224.0944 40719.9 11
224.1051 9642.9 2
229.0762 14555.3 4
231.0792 4624.6 1
231.0917 7266.7 2
232.0632 65564.5 19
232.0873 3685.2 1
232.0994 8238.6 2
234.0793 26516.7 7
234.09 8105.2 2
234.1019 8272.2 2
235.0871 12104.6 3
235.0984 7841.2 2
235.1107 5980.2 1
235.1228 8435.7 2
236.1183 17138.3 5
237.1022 148986.2 43
237.1262 7840.7 2
238.11 696960.5 203
239.118 20011.3 5
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//
