ACCESSION: MSBNK-Eawag-EQ363307
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0f9f-5930000000-71f05e812cf29e11cc69
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 -0.72
52.0182 C3H2N+ 1 52.0182 0.47
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.29
55.0178 C3H3O+ 1 55.0178 -0.93
55.0417 C3H5N+ 1 55.0417 0.53
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 0.34
58.0651 C3H8N+ 1 58.0651 -0.1
61.0072 C5H+ 1 61.0073 -0.93
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.9
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.18
67.029 C3H3N2+ 1 67.0291 -0.37
67.0416 C4H5N+ 1 67.0417 -0.75
67.0542 C5H7+ 1 67.0542 0.2
68.0257 C4H4O+ 1 68.0257 0.06
68.0494 C4H6N+ 1 68.0495 -1.26
69.0447 C3H5N2+ 1 69.0447 -0.79
70.0651 C4H8N+ 1 70.0651 -0.51
71.0603 C3H7N2+ 1 71.0604 -1.47
72.0807 C4H10N+ 1 72.0808 -0.5
74.0151 C6H2+ 1 74.0151 -0.29
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -1.39
76.0306 C6H4+ 1 76.0308 -2.26
77.0385 C6H5+ 1 77.0386 -0.99
78.0338 C5H4N+ 1 78.0338 -0.58
78.0464 C6H6+ 1 78.0464 -0.41
79.0415 C5H5N+ 1 79.0417 -1.4
79.0541 C6H7+ 1 79.0542 -1.6
80.0494 C5H6N+ 1 80.0495 -1.07
81.0335 C5H5O+ 1 81.0335 0.11
81.0448 C4H5N2+ 1 81.0447 0.56
82.0525 C4H6N2+ 1 82.0525 -0.97
82.0651 C5H8N+ 1 82.0651 -0.31
83.0603 C4H7N2+ 1 83.0604 -0.78
84.0682 C4H8N2+ 1 84.0682 0.12
85.0758 C4H9N2+ 1 85.076 -2.17
88.0181 C6H2N+ 1 88.0182 -1.43
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 0.04
92.0493 C6H6N+ 1 92.0495 -1.58
93.0335 C6H5O+ 1 93.0335 -0.34
93.0447 C5H5N2+ 1 93.0447 -0.59
93.0573 C6H7N+ 1 93.0573 0.21
94.0413 C6H6O+ 1 94.0413 -0.28
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.21
97.076 C5H9N2+ 1 97.076 -0.05
98.0839 C5H10N2+ 1 98.0838 0.21
102.0337 C7H4N+ 1 102.0338 -0.74
102.0464 C8H6+ 1 102.0464 -0.11
103.0289 C6H3N2+ 1 103.0291 -1.21
103.0417 C7H5N+ 1 103.0417 -0.01
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.53
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0652 C7H8N+ 1 106.0651 0.8
107.0491 C7H7O+ 1 107.0491 0.08
109.0648 C7H9O+ 1 109.0648 -0.38
110.06 C6H8NO+ 1 110.06 -0.82
111.0314 C5H5NO2+ 1 111.0315 -0.72
111.0917 C6H11N2+ 1 111.0917 0.23
114.0338 C8H4N+ 1 114.0338 -0.31
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.57
116.0622 C9H8+ 1 116.0621 1.45
117.0446 C7H5N2+ 1 117.0447 -0.98
117.0573 C8H7N+ 1 117.0573 -0.35
118.0413 C8H6O+ 1 118.0413 0.2
118.0524 C7H6N2+ 1 118.0525 -0.93
118.065 C8H8N+ 1 118.0651 -0.9
119.0493 C8H7O+ 1 119.0491 0.91
119.0604 C7H7N2+ 1 119.0604 0.13
120.0443 C7H6NO+ 1 120.0444 -0.34
121.0395 C6H5N2O+ 1 121.0396 -0.9
121.0758 C7H9N2+ 1 121.076 -1.86
122.0361 C7H6O2+ 1 122.0362 -0.91
126.0464 C10H6+ 1 126.0464 -0.41
127.0541 C10H7+ 1 127.0542 -0.76
128.0494 C9H6N+ 1 128.0495 -0.82
128.062 C10H8+ 1 128.0621 -0.48
129.0447 C8H5N2+ 1 129.0447 -0.11
129.0572 C9H7N+ 1 129.0573 -0.55
129.0697 C10H9+ 1 129.0699 -0.98
130.04 C7H4N3+ 1 130.04 0.36
130.0525 C8H6N2+ 1 130.0525 0
130.0651 C9H8N+ 1 130.0651 -0.27
131.0496 C9H7O+ 1 131.0491 3.65
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0443 C8H6NO+ 1 132.0444 -0.83
132.0682 C8H8N2+ 1 132.0682 -0.07
132.0808 C9H10N+ 1 132.0808 0.18
134.0599 C8H8NO+ 1 134.06 -1.12
139.0542 C11H7+ 1 139.0542 -0.12
140.0495 C10H6N+ 1 140.0495 -0.04
140.0619 C11H8+ 1 140.0621 -1.37
141.0574 C10H7N+ 1 141.0573 1.06
141.0697 C11H9+ 1 141.0699 -0.9
142.0526 C9H6N2+ 1 142.0525 0.57
142.0649 C10H8N+ 1 142.0651 -1.94
143.0604 C9H7N2+ 1 143.0604 0.04
143.0729 C10H9N+ 1 143.073 -0.07
144.056 C8H6N3+ 1 144.0556 2.75
144.0808 C10H10N+ 1 144.0808 0.38
145.0643 C10H9O+ 1 145.0648 -3.32
145.0761 C9H9N2+ 1 145.076 0.66
146.06 C9H8NO+ 1 146.06 -0.48
146.0711 C8H8N3+ 1 146.0713 -1.33
147.0552 C8H7N2O+ 1 147.0553 -0.81
150.0464 C12H6+ 1 150.0464 -0.01
151.0541 C12H7+ 1 151.0542 -0.9
152.062 C12H8+ 1 152.0621 -0.14
153.0573 C11H7N+ 1 153.0573 0.13
153.0699 C12H9+ 1 153.0699 0.28
154.0651 C11H8N+ 1 154.0651 -0.1
155.049 C11H7O+ 1 155.0491 -0.72
155.0604 C10H7N2+ 1 155.0604 0.1
156.0556 C9H6N3+ 1 156.0556 -0.28
157.0636 C9H7N3+ 1 157.0634 1.22
160.0757 C10H10NO+ 1 160.0757 0.25
161.047 C9H7NO2+ 1 161.0471 -0.93
163.0541 C13H7+ 1 163.0542 -0.78
164.0495 C12H6N+ 1 164.0495 -0.1
164.0618 C13H8+ 1 164.0621 -1.23
165.0699 C13H9+ 1 165.0699 0.02
166.0651 C12H8N+ 1 166.0651 0.03
166.0773 C13H10+ 1 166.0777 -2.42
167.0729 C12H9N+ 1 167.073 0
167.0852 C13H11+ 1 167.0855 -1.84
168.0569 C12H8O+ 1 168.057 -0.33
168.0807 C12H10N+ 1 168.0808 -0.45
169.0647 C12H9O+ 1 169.0648 -0.3
170.06 C11H8NO+ 1 170.06 -0.47
170.0713 C10H8N3+ 1 170.0713 -0.08
171.0548 C10H7N2O+ 1 171.0553 -2.57
171.0665 C9H7N4+ 1 171.0665 -0.02
174.0465 C14H6+ 1 174.0464 0.85
174.0658 C9H8N3O+ 1 174.0662 -2.06
175.0419 C13H5N+ 1 175.0417 1.25
175.0544 C14H7+ 1 175.0542 1.1
176.0493 C13H6N+ 1 176.0495 -1.22
176.062 C14H8+ 1 176.0621 -0.18
177.0573 C13H7N+ 1 177.0573 -0.06
177.0691 C14H9+ 1 177.0699 -4.22
178.0524 C12H6N2+ 1 178.0525 -1.06
178.0652 C13H8N+ 1 178.0651 0.25
178.0774 C14H10+ 1 178.0777 -1.69
179.0602 C12H7N2+ 1 179.0604 -0.75
179.0729 C13H9N+ 1 179.073 -0.51
179.0847 C14H11+ 1 179.0855 -4.78
180.0557 C11H6N3+ 1 180.0556 0.26
180.068 C12H8N2+ 1 180.0682 -1.05
180.0807 C13H10N+ 1 180.0808 -0.53
181.0642 C13H9O+ 2 181.0648 -3.54
181.076 C12H9N2+ 1 181.076 -0.08
181.0883 C13H11N+ 1 181.0886 -1.38
182.06 C12H8NO+ 1 182.06 -0.17
182.0719 C13H10O+ 2 182.0726 -3.82
182.0964 C13H12N+ 1 182.0964 -0.31
183.0677 C12H9NO+ 1 183.0679 -1.01
183.0803 C13H11O+ 1 183.0804 -0.83
184.0755 C12H10NO+ 1 184.0757 -1.14
185.0471 C11H7NO2+ 1 185.0471 -0.43
188.0493 C14H6N+ 1 188.0495 -0.93
189.045 C13H5N2+ 1 189.0447 1.67
189.057 C14H7N+ 1 189.0573 -1.8
189.0694 C15H9+ 1 189.0699 -2.63
190.0651 C14H8N+ 1 190.0651 -0.4
191.0604 C13H7N2+ 1 191.0604 0.19
191.0729 C14H9N+ 1 191.073 -0.37
192.068 C13H8N2+ 1 192.0682 -1.04
192.0806 C14H10N+ 1 192.0808 -0.86
193.0525 C13H7NO+ 1 193.0522 1.58
193.0647 C14H9O+ 1 193.0648 -0.68
193.0759 C13H9N2+ 1 193.076 -0.54
193.0885 C14H11N+ 1 193.0886 -0.63
194.0599 C13H8NO+ 1 194.06 -0.62
194.0838 C13H10N2+ 1 194.0838 -0.1
194.0963 C14H12N+ 1 194.0964 -0.6
195.0553 C12H7N2O+ 1 195.0553 -0.05
195.0677 C13H9NO+ 1 195.0679 -0.9
195.0812 C14H11O+ 1 195.0804 3.63
195.0916 C13H11N2+ 1 195.0917 -0.38
196.0517 C13H8O2+ 1 196.0519 -1.08
196.0758 C13H10NO+ 1 196.0757 0.46
197.0829 C13H11NO+ 2 197.0835 -3.02
201.0572 C15H7N+ 1 201.0573 -0.45
202.0524 C14H6N2+ 1 202.0525 -0.59
202.0651 C15H8N+ 1 202.0651 -0.37
203.0602 C14H7N2+ 1 203.0604 -0.86
203.0728 C15H9N+ 1 203.073 -0.84
204.0557 C13H6N3+ 1 204.0556 0.18
204.0682 C14H8N2+ 1 204.0682 -0.05
204.0805 C15H10N+ 1 204.0808 -1.6
205.0761 C14H9N2+ 1 205.076 0.32
206.06 C14H8NO+ 1 206.06 -0.05
206.0711 C13H8N3+ 1 206.0713 -0.6
206.0838 C14H10N2+ 1 206.0838 -0.1
207.0675 C14H9NO+ 2 207.0679 -1.86
207.0791 C13H9N3+ 1 207.0791 0.1
207.0914 C14H11N2+ 1 207.0917 -1.33
208.0629 C13H8N2O+ 1 208.0631 -1.17
208.0754 C14H10NO+ 2 208.0757 -1.49
208.0859 C13H10N3+ 1 208.0869 -4.92
208.0993 C14H12N2+ 1 208.0995 -1.06
209.0475 C13H7NO2+ 1 209.0471 1.58
209.0706 C13H9N2O+ 2 209.0709 -1.81
209.0821 C12H9N4+ 1 209.0822 -0.49
209.1073 C14H13N2+ 1 209.1073 -0.02
210.0913 C14H12NO+ 1 210.0913 -0.34
211.0631 C13H9NO2+ 1 211.0628 1.28
214.0652 C16H8N+ 1 214.0651 0.3
215.0605 C15H7N2+ 1 215.0604 0.49
216.0682 C15H8N2+ 1 216.0682 0
217.0761 C15H9N2+ 1 217.076 0.25
218.0714 C14H8N3+ 1 218.0713 0.49
218.0839 C15H10N2+ 1 218.0838 0.05
219.0676 C15H9NO+ 1 219.0679 -1.12
219.0796 C14H9N3+ 2 219.0791 2.47
219.0916 C15H11N2+ 1 219.0917 -0.11
220.0755 C15H10NO+ 1 220.0757 -0.82
220.0868 C14H10N3+ 1 220.0869 -0.7
221.0472 C14H7NO2+ 1 221.0471 0.5
221.0708 C14H9N2O+ 1 221.0709 -0.59
221.0824 C13H9N4+ 1 221.0822 0.94
222.0789 C14H10N2O+ 1 222.0788 0.48
222.091 C15H12NO+ 2 222.0913 -1.53
223.087 C14H11N2O+ 1 223.0866 1.8
227.0604 C16H7N2+ 1 227.0604 0.29
228.0682 C16H8N2+ 1 228.0682 0.18
229.076 C16H9N2+ 1 229.076 0.07
230.0714 C15H8N3+ 1 230.0713 0.51
230.0827 C16H10N2+ 1 230.0838 -4.91
231.0557 C15H7N2O+ 1 231.0553 1.65
231.0671 C14H7N4+ 2 231.0665 2.33
231.079 C15H9N3+ 1 231.0791 -0.56
231.0917 C16H11N2+ 1 231.0917 0.02
232.0636 C15H8N2O+ 1 232.0631 2.22
232.0743 C14H8N4+ 1 232.0743 -0.03
232.0869 C15H10N3+ 1 232.0869 -0.19
233.0708 C15H9N2O+ 1 233.0709 -0.68
233.082 C14H9N4+ 1 233.0822 -0.7
234.09 C14H10N4+ 1 234.09 0.18
234.1016 C15H12N3+ 1 234.1026 -3.99
235.0867 C15H11N2O+ 1 235.0866 0.34
235.098 C14H11N4+ 2 235.0978 0.8
236.0578 C12H6N5O+ 1 236.0567 4.63
236.0683 C13H8N4O+ 2 236.0693 -3.99
237.1022 C15H13N2O+ 1 237.1022 -0.17
240.0563 C16H6N3+ 2 240.0556 2.9
241.0633 C16H7N3+ 1 241.0634 -0.49
242.0723 C16H8N3+ 2 242.0713 4.07
242.0837 C17H10N2+ 1 242.0838 -0.66
243.0675 C17H9NO+ 2 243.0679 -1.59
243.079 C16H9N3+ 1 243.0791 -0.28
244.0741 C15H8N4+ 1 244.0743 -1.06
244.0867 C16H10N3+ 1 244.0869 -0.79
244.0985 C17H12N2+ 1 244.0995 -4.26
245.0707 C16H9N2O+ 2 245.0709 -0.94
245.0822 C15H9N4+ 1 245.0822 0.15
245.0952 C16H11N3+ 2 245.0947 1.88
246.067 C15H8N3O+ 1 246.0662 3.18
246.0788 C16H10N2O+ 1 246.0788 0.31
246.0901 C15H10N4+ 1 246.09 0.37
247.0865 C16H11N2O+ 1 247.0866 -0.4
248.0823 C15H10N3O+ 1 248.0818 1.74
251.0824 C15H11N2O2+ 1 251.0815 3.69
253.0756 C18H9N2+ 1 253.076 -1.56
254.0709 C17H8N3+ 1 254.0713 -1.59
255.0666 C16H7N4+ 2 255.0665 0.26
255.0792 C17H9N3+ 1 255.0791 0.24
255.0915 C18H11N2+ 1 255.0917 -0.8
256.0742 C16H8N4+ 1 256.0743 -0.69
256.0866 C17H10N3+ 1 256.0869 -1.19
256.0986 C18H12N2+ 1 256.0995 -3.55
257.0704 C17H9N2O+ 2 257.0709 -2.25
257.082 C16H9N4+ 1 257.0822 -0.48
258.0662 C16H8N3O+ 1 258.0662 0.2
258.0786 C17H10N2O+ 2 258.0788 -0.52
258.0899 C16H10N4+ 1 258.09 -0.42
258.102 C17H12N3+ 1 258.1026 -2.18
259.0747 C16H9N3O+ 1 259.074 2.65
259.0975 C16H11N4+ 1 259.0978 -1.13
260.093 C15H10N5+ 1 260.0931 -0.35
261.1012 C15H11N5+ 2 261.1009 1.01
262.0973 C16H12N3O+ 2 262.0975 -0.64
263.0924 C15H11N4O+ 2 263.0927 -1.13
266.0836 C19H10N2+ 1 266.0838 -1.05
267.0787 C18H9N3+ 1 267.0791 -1.64
267.0914 C19H11N2+ 1 267.0917 -1.07
268.0868 C18H10N3+ 1 268.0869 -0.54
272.0813 C17H10N3O+ 2 272.0818 -1.87
274.1087 C16H12N5+ 1 274.1087 -0.15
279.0913 C20H11N2+ 1 279.0917 -1.45
280.0872 C19H10N3+ 2 280.0869 1.02
281.0945 C19H11N3+ 1 281.0947 -0.96
291.0786 C20H9N3+ 1 291.0791 -1.54
292.0874 C20H10N3+ 2 292.0869 1.46
293.0942 C20H11N3+ 1 293.0947 -2.01
294.1021 C20H12N3+ 1 294.1026 -1.71
304.0871 C21H10N3+ 2 304.0869 0.65
305.0943 C21H11N3+ 1 305.0947 -1.6
306.1041 C21H12N3+ 2 306.1026 4.95
307.0969 C20H11N4+ 1 307.0978 -2.91
307.1103 C21H13N3+ 2 307.1104 -0.16
308.1049 C20H12N4+ 1 308.1056 -2.56
308.1198 C23H16O+ 1 308.1196 0.73
309.113 C20H13N4+ 1 309.1135 -1.66
318.0888 C21H10N4+ 1 318.09 -3.89
319.0973 C21H11N4+ 1 319.0978 -1.61
320.1054 C21H12N4+ 2 320.1056 -0.77
321.113 C21H13N4+ 1 321.1135 -1.38
322.1205 C21H14N4+ 1 322.1213 -2.45
331.0975 C22H11N4+ 1 331.0978 -0.97
332.1043 C22H12N4+ 1 332.1056 -4.12
335.0941 C21H11N4O+ 1 335.0927 3.98
346.1091 C22H12N5+ 2 346.1087 1.15
349.1084 C22H13N4O+ 2 349.1084 -0.08
350.1179 C22H14N4O+ 1 350.1162 4.71
359.1155 C23H13N5+ 1 359.1165 -2.83
360.125 C23H14N5+ 2 360.1244 1.63
362.1026 C22H12N5O+ 1 362.1036 -2.86
376.1197 C23H14N5O+ 1 376.1193 1.18
378.1343 C23H16N5O+ 1 378.1349 -1.71
PK$NUM_PEAK: 332
PK$PEAK: m/z int. rel.int.
50.0151 95480.9 86
51.0229 76965.1 69
52.0182 93536.1 85
53.0386 104284.6 94
54.0338 17765.5 16
55.0178 7229.2 6
55.0417 18691.3 16
56.0495 233172.8 211
57.0573 12640.3 11
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//