ACCESSION: MSBNK-Eawag-EQ363308
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-00ku-5910000000-3f91ea6a6f7402767a78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.47
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.64
54.0464 C4H6+ 1 54.0464 -0.4
55.0178 C3H3O+ 1 55.0178 -0.02
55.0416 C3H5N+ 1 55.0417 -0.19
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.1
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -1.49
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 0.14
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 -0.23
69.0447 C3H5N2+ 1 69.0447 0.37
70.0651 C4H8N+ 1 70.0651 -0.37
72.0807 C4H10N+ 1 72.0808 -1.47
74.0151 C6H2+ 1 74.0151 -0.7
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.58
78.0463 C6H6+ 1 78.0464 -0.79
79.0416 C5H5N+ 1 79.0417 -0.64
79.0541 C6H7+ 1 79.0542 -1.48
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 0.23
81.0447 C4H5N2+ 1 81.0447 -0.3
82.0525 C4H6N2+ 1 82.0525 -0.12
82.0652 C5H8N+ 1 82.0651 0.54
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0682 C4H8N2+ 1 84.0682 -0.12
86.0148 C7H2+ 1 86.0151 -3.04
87.023 C7H3+ 1 87.0229 1.19
88.018 C6H2N+ 1 88.0182 -2.45
88.0307 C7H4+ 1 88.0308 -0.7
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 0.09
91.0417 C6H5N+ 1 91.0417 0.21
91.0542 C7H7+ 1 91.0542 0.04
92.0495 C6H6N+ 1 92.0495 0.81
93.0573 C6H7N+ 1 93.0573 0.21
94.0413 C6H6O+ 1 94.0413 -0.6
94.0652 C6H8N+ 1 94.0651 0.47
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.42
97.0761 C5H9N2+ 1 97.076 0.57
98.0152 C8H2+ 1 98.0151 0.9
98.0839 C5H10N2+ 1 98.0838 0.31
99.0229 C8H3+ 1 99.0229 -0.37
100.018 C7H2N+ 1 100.0182 -1.85
100.0306 C8H4+ 1 100.0308 -1.02
101.0386 C8H5+ 1 101.0386 -0.07
102.0338 C7H4N+ 1 102.0338 -0.25
102.0464 C8H6+ 1 102.0464 -0.21
103.0291 C6H3N2+ 1 103.0291 0.05
103.0416 C7H5N+ 1 103.0417 -0.78
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.44
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0652 C7H8N+ 1 106.0651 0.42
110.06 C6H8NO+ 1 110.06 -0.18
111.0313 C5H5NO2+ 1 111.0315 -1.8
113.0385 C9H5+ 1 113.0386 -0.5
114.0338 C8H4N+ 1 114.0338 0.13
114.0463 C9H6+ 1 114.0464 -1.07
115.0542 C9H7+ 1 115.0542 0.03
116.0494 C8H6N+ 1 116.0495 -0.31
116.062 C9H8+ 1 116.0621 -0.62
117.0446 C7H5N2+ 1 117.0447 -0.81
117.0572 C8H7N+ 1 117.0573 -0.86
118.0524 C7H6N2+ 1 118.0525 -1.44
118.0652 C8H8N+ 1 118.0651 0.38
119.0492 C8H7O+ 1 119.0491 0.66
119.0604 C7H7N2+ 1 119.0604 0.13
120.0444 C7H6NO+ 1 120.0444 -0.09
121.0396 C6H5N2O+ 1 121.0396 -0.49
122.0362 C7H6O2+ 1 122.0362 -0.17
124.0307 C10H4+ 1 124.0308 -0.5
125.0385 C10H5+ 1 125.0386 -0.69
126.0464 C10H6+ 1 126.0464 -0.41
127.0416 C9H5N+ 1 127.0417 -0.79
127.0542 C10H7+ 1 127.0542 -0.52
128.0494 C9H6N+ 1 128.0495 -0.43
128.062 C10H8+ 1 128.0621 -0.25
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0573 C9H7N+ 1 129.0573 -0.39
130.04 C7H4N3+ 1 130.04 -0.18
130.0524 C8H6N2+ 1 130.0525 -1.3
130.0651 C9H8N+ 1 130.0651 0.19
131.0604 C8H7N2+ 1 131.0604 0.27
132.0445 C8H6NO+ 1 132.0444 1.06
132.0566 C9H8O+ 1 132.057 -2.93
132.0681 C8H8N2+ 1 132.0682 -0.6
134.06 C8H8NO+ 1 134.06 -0.38
135.0553 C7H7N2O+ 1 135.0553 0.23
137.0387 C11H5+ 1 137.0386 0.68
138.0339 C10H4N+ 1 138.0338 0.39
138.0465 C11H6+ 1 138.0464 0.86
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.25
140.0617 C11H8+ 1 140.0621 -2.15
141.0572 C10H7N+ 1 141.0573 -0.71
141.0698 C11H9+ 1 141.0699 -0.61
142.0526 C9H6N2+ 1 142.0525 0.21
142.0651 C10H8N+ 1 142.0651 -0.11
143.049 C10H7O+ 1 143.0491 -0.78
143.0605 C9H7N2+ 1 143.0604 0.6
144.0559 C8H6N3+ 1 144.0556 2.2
144.0805 C10H10N+ 1 144.0808 -1.77
145.0649 C10H9O+ 1 145.0648 0.68
146.0601 C9H8NO+ 1 146.06 0.27
147.0553 C8H7N2O+ 1 147.0553 -0.2
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 0.19
151.0415 C11H5N+ 1 151.0417 -0.86
151.0542 C12H7+ 1 151.0542 0.09
152.0496 C11H6N+ 1 152.0495 0.75
152.062 C12H8+ 1 152.0621 -0.14
153.0447 C10H5N2+ 1 153.0447 -0.1
153.0572 C11H7N+ 1 153.0573 -0.53
153.0698 C12H9+ 1 153.0699 -0.44
154.0402 C9H4N3+ 1 154.04 1.47
154.0651 C11H8N+ 1 154.0651 0.03
155.049 C11H7O+ 1 155.0491 -0.78
155.0603 C10H7N2+ 1 155.0604 -0.61
156.0556 C9H6N3+ 1 156.0556 -0.15
157.0523 C10H7NO+ 1 157.0522 0.28
159.0559 C9H7N2O+ 1 159.0553 4.09
161.0393 C13H5+ 1 161.0386 4.74
161.0471 C9H7NO2+ 1 161.0471 -0.06
162.0465 C13H6+ 1 162.0464 0.85
163.0542 C13H7+ 1 163.0542 -0.22
164.0495 C12H6N+ 1 164.0495 -0.1
164.0619 C13H8+ 1 164.0621 -0.86
165.0575 C12H7N+ 1 165.0573 1.51
165.0699 C13H9+ 1 165.0699 0.02
166.0651 C12H8N+ 1 166.0651 -0.03
167.0491 C12H7O+ 1 167.0491 -0.43
167.0729 C12H9N+ 1 167.073 -0.18
168.0569 C12H8O+ 1 168.057 -0.39
168.0809 C12H10N+ 1 168.0808 0.86
169.0647 C12H9O+ 1 169.0648 -0.36
170.06 C11H8NO+ 1 170.06 -0.47
170.0713 C10H8N3+ 1 170.0713 0.45
171.0558 C10H7N2O+ 1 171.0553 3.1
171.0664 C9H7N4+ 1 171.0665 -0.89
174.0465 C14H6+ 1 174.0464 0.51
175.0417 C13H5N+ 1 175.0417 0.05
175.054 C14H7+ 1 175.0542 -1.01
176.062 C14H8+ 1 176.0621 -0.29
177.0573 C13H7N+ 1 177.0573 -0.06
178.0651 C13H8N+ 1 178.0651 -0.09
178.0771 C14H10+ 1 178.0777 -3.32
179.0603 C12H7N2+ 1 179.0604 -0.31
179.0723 C13H9N+ 1 179.073 -3.41
180.0559 C11H6N3+ 1 180.0556 1.54
180.0683 C12H8N2+ 1 180.0682 0.72
180.0807 C13H10N+ 1 180.0808 -0.53
181.0762 C12H9N2+ 1 181.076 1.02
181.0885 C13H11N+ 1 181.0886 -0.45
182.0597 C12H8NO+ 1 182.06 -1.92
183.0679 C12H9NO+ 1 183.0679 0.08
183.0803 C13H11O+ 1 183.0804 -0.66
185.0472 C11H7NO2+ 1 185.0471 0.27
185.0597 C12H9O2+ 1 185.0597 0.18
187.0419 C14H5N+ 1 187.0417 1.28
188.0495 C14H6N+ 1 188.0495 0.02
189.0447 C13H5N2+ 1 189.0447 0.08
189.0572 C14H7N+ 1 189.0573 -0.69
189.0697 C15H9+ 1 189.0699 -1.15
190.0651 C14H8N+ 1 190.0651 -0.4
191.0602 C13H7N2+ 1 191.0604 -0.97
191.0729 C14H9N+ 1 191.073 -0.37
192.0681 C13H8N2+ 1 192.0682 -0.57
192.0806 C14H10N+ 1 192.0808 -0.65
193.0524 C13H7NO+ 1 193.0522 1.16
193.065 C14H9O+ 1 193.0648 1.08
193.0759 C13H9N2+ 1 193.076 -0.44
193.0884 C14H11N+ 1 193.0886 -0.83
194.0601 C13H8NO+ 1 194.06 0.31
194.084 C13H10N2+ 1 194.0838 0.62
194.0965 C14H12N+ 1 194.0964 0.38
195.0555 C12H7N2O+ 1 195.0553 0.98
195.0675 C13H9NO+ 2 195.0679 -1.92
196.0518 C13H8O2+ 1 196.0519 -0.51
196.0757 C13H10NO+ 1 196.0757 -0.1
199.0418 C15H5N+ 1 199.0417 0.65
200.0495 C15H6N+ 1 200.0495 0.02
201.0572 C15H7N+ 1 201.0573 -0.3
202.0525 C14H6N2+ 1 202.0525 -0.34
202.0647 C15H8N+ 1 202.0651 -2.16
203.0603 C14H7N2+ 1 203.0604 -0.32
203.0728 C15H9N+ 1 203.073 -0.55
204.0557 C13H6N3+ 1 204.0556 0.33
204.0681 C14H8N2+ 1 204.0682 -0.39
204.0808 C15H10N+ 1 204.0808 0.12
205.076 C14H9N2+ 1 205.076 -0.12
206.0601 C14H8NO+ 1 206.06 0.29
206.0713 C13H8N3+ 1 206.0713 0.08
207.0673 C14H9NO+ 2 207.0679 -2.63
207.0909 C14H11N2+ 1 207.0917 -3.74
208.0633 C13H8N2O+ 1 208.0631 0.94
208.0754 C14H10NO+ 1 208.0757 -1.35
208.0861 C13H10N3+ 1 208.0869 -4.05
209.071 C13H9N2O+ 1 209.0709 0.24
209.1073 C14H13N2+ 1 209.1073 -0.02
213.0446 C15H5N2+ 1 213.0447 -0.77
214.0534 C15H6N2+ 1 214.0525 4.16
214.0647 C16H8N+ 1 214.0651 -1.85
215.0602 C15H7N2+ 1 215.0604 -0.58
216.0683 C15H8N2+ 1 216.0682 0.37
217.064 C14H7N3+ 2 217.0634 2.45
217.0762 C15H9N2+ 1 217.076 0.62
218.06 C15H8NO+ 1 218.06 -0.09
218.0713 C14H8N3+ 1 218.0713 0.21
218.0836 C15H10N2+ 1 218.0838 -1.28
219.0676 C15H9NO+ 2 219.0679 -1.26
219.0791 C14H9N3+ 1 219.0791 0.23
219.0916 C15H11N2+ 1 219.0917 -0.2
220.0757 C15H10NO+ 1 220.0757 0.13
220.0862 C14H10N3+ 1 220.0869 -3.38
221.0472 C14H7NO2+ 1 221.0471 0.23
221.0709 C14H9N2O+ 1 221.0709 -0.09
221.0822 C13H9N4+ 1 221.0822 0.17
225.0562 C17H7N+ 1 225.0573 -4.8
226.0528 C16H6N2+ 1 226.0525 1.15
226.0644 C17H8N+ 1 226.0651 -3.21
227.0607 C16H7N2+ 1 227.0604 1.21
228.0555 C15H6N3+ 1 228.0556 -0.5
228.068 C16H8N2+ 1 228.0682 -0.92
229.076 C16H9N2+ 1 229.076 -0.02
230.0716 C15H8N3+ 2 230.0713 1.29
231.0552 C15H7N2O+ 1 231.0553 -0.26
231.0662 C14H7N4+ 1 231.0665 -1.57
231.0784 C15H9N3+ 1 231.0791 -3.07
232.0633 C15H8N2O+ 1 232.0631 0.76
232.0743 C14H8N4+ 1 232.0743 -0.29
232.0865 C15H10N3+ 1 232.0869 -1.83
233.0711 C15H9N2O+ 1 233.0709 0.78
233.0823 C14H9N4+ 1 233.0822 0.5
236.0576 C12H6N5O+ 1 236.0567 3.7
238.0651 C18H8N+ 1 238.0651 0.1
239.0606 C17H7N2+ 1 239.0604 1.11
240.0549 C16H6N3+ 1 240.0556 -2.93
241.0635 C16H7N3+ 1 241.0634 0.25
242.0714 C16H8N3+ 2 242.0713 0.65
242.0838 C17H10N2+ 1 242.0838 -0.16
243.0675 C17H9NO+ 2 243.0679 -1.34
243.0795 C16H9N3+ 2 243.0791 1.49
244.0744 C15H8N4+ 1 244.0743 0.34
244.087 C16H10N3+ 1 244.0869 0.15
245.0706 C16H9N2O+ 2 245.0709 -1.3
245.0818 C15H9N4+ 1 245.0822 -1.4
246.0664 C15H8N3O+ 1 246.0662 0.78
253.0762 C18H9N2+ 1 253.076 0.5
254.0709 C17H8N3+ 1 254.0713 -1.47
255.0671 C16H7N4+ 2 255.0665 2.34
255.0911 C18H11N2+ 1 255.0917 -2.21
256.0746 C16H8N4+ 2 256.0743 0.99
256.087 C17H10N3+ 2 256.0869 0.49
257.0827 C16H9N4+ 2 257.0822 2.01
265.0773 C19H9N2+ 1 265.076 4.74
266.0837 C19H10N2+ 1 266.0838 -0.6
267.0787 C18H9N3+ 1 267.0791 -1.53
267.0917 C19H11N2+ 1 267.0917 -0.06
268.0873 C18H10N3+ 2 268.0869 1.29
277.0765 C20H9N2+ 1 277.076 1.68
279.0914 C20H11N2+ 1 279.0917 -1.02
280.0869 C19H10N3+ 2 280.0869 0.06
281.0949 C19H11N3+ 2 281.0947 0.36
291.0791 C20H9N3+ 2 291.0791 -0.1
292.0871 C20H10N3+ 2 292.0869 0.6
293.0942 C20H11N3+ 1 293.0947 -2.01
294.1019 C20H12N3+ 1 294.1026 -2.26
304.0866 C21H10N3+ 1 304.0869 -1.16
306.104 C21H12N3+ 2 306.1026 4.76
307.0984 C20H11N4+ 2 307.0978 1.75
308.1059 C20H12N4+ 2 308.1056 0.72
317.095 C22H11N3+ 2 317.0947 0.82
319.0977 C21H11N4+ 2 319.0978 -0.29
320.1048 C21H12N4+ 1 320.1056 -2.49
321.1142 C21H13N4+ 2 321.1135 2.14
331.0984 C22H11N4+ 2 331.0978 1.8
346.1085 C22H12N5+ 2 346.1087 -0.53
PK$NUM_PEAK: 297
PK$PEAK: m/z int. rel.int.
50.0151 181805.8 91
51.0229 173865.1 87
52.0182 81460.6 40
52.0308 6222.6 3
53.0022 21484.4 10
53.0386 153941 77
54.0339 24085.9 12
54.0464 5195 2
55.0178 4605 2
55.0416 12918.1 6
56.0495 172707.8 86
57.0573 7500 3
58.0651 605088.6 304
61.0073 15963.6 8
62.0151 60262.6 30
63.0229 353000.8 177
64.0181 12105.3 6
64.0307 107999.8 54
65.0386 462732 232
66.0464 83352.2 41
67.0417 18015.5 9
67.0543 4337.4 2
68.0495 43911.2 22
69.0447 23725.6 11
70.0651 145259.5 73
72.0807 7368.9 3
74.0151 30513.6 15
75.0229 127963.1 64
76.0181 64072.5 32
76.0307 38148.1 19
77.0385 206445.8 103
78.0338 273318.8 137
78.0463 57493.6 28
79.0416 76249.2 38
79.0541 14214.7 7
80.0494 70332 35
81.0335 30266.5 15
81.0447 18106.1 9
82.0525 3253.8 1
82.0652 14915.5 7
83.0603 144659.3 72
84.0682 23696.3 11
86.0148 3199.2 1
87.023 7024.6 3
88.018 3069.5 1
88.0307 14722.8 7
89.0386 1984926.1 999
90.0339 35544.5 17
90.0464 460507.2 231
91.0417 20191.4 10
91.0542 344994.9 173
92.0495 23300.5 11
93.0573 7569.5 3
94.0413 16036.2 8
94.0652 13449.5 6
95.0491 418688.1 210
96.0443 266145.4 133
97.0761 26060.3 13
98.0152 3502.9 1
98.0839 8092.5 4
99.0229 8015 4
100.018 7827.1 3
100.0306 5549.2 2
101.0386 6175.1 3
102.0338 68268.6 34
102.0464 132396.7 66
103.0291 25599.9 12
103.0416 53708.3 27
103.0542 74758.3 37
104.0494 275025.1 138
105.0335 19250.6 9
105.0447 323129.2 162
106.0652 7357.8 3
110.06 5670.8 2
111.0313 27426 13
113.0385 46886.8 23
114.0338 40175.7 20
114.0463 12134.6 6
115.0542 365064.7 183
116.0494 63522 31
116.062 5960.2 2
117.0446 21181.1 10
117.0572 89258.7 44
118.0524 18324.8 9
118.0652 7870.5 3
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//
