ACCESSION: MSBNK-Eawag-EQ363309
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-029i-7900000000-507c771376ea4b799b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.66
52.0307 C4H4+ 1 52.0308 -1.18
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.47
54.0464 C4H6+ 1 54.0464 0.16
55.0178 C3H3O+ 1 55.0178 -0.75
55.0417 C3H5N+ 1 55.0417 0.17
56.0495 C3H6N+ 1 56.0495 -0.1
57.0574 C3H7N+ 1 57.0573 1.04
58.0651 C3H8N+ 1 58.0651 -0.1
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
64.0181 C4H2N+ 1 64.0182 -1.02
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.18
67.029 C3H3N2+ 1 67.0291 -1.56
67.0416 C4H5N+ 1 67.0417 -0.16
67.0542 C5H7+ 1 67.0542 -0.55
68.0495 C4H6N+ 1 68.0495 0.21
69.0447 C3H5N2+ 1 69.0447 -0.79
70.0651 C4H8N+ 1 70.0651 -0.37
72.0808 C4H10N+ 1 72.0808 0.48
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.41
79.0416 C5H5N+ 1 79.0417 -1.02
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.14
81.0447 C4H5N2+ 1 81.0447 -0.18
82.0526 C4H6N2+ 1 82.0525 0.74
82.0652 C5H8N+ 1 82.0651 0.3
83.0603 C4H7N2+ 1 83.0604 -0.78
86.015 C7H2+ 1 86.0151 -1.06
87.0229 C7H3+ 1 87.0229 -0.76
88.0182 C6H2N+ 1 88.0182 -0.29
88.0307 C7H4+ 1 88.0308 -0.59
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.17
90.0464 C7H6+ 1 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.45
91.0542 C7H7+ 1 91.0542 0.04
92.0494 C6H6N+ 1 92.0495 -0.82
93.0572 C6H7N+ 1 93.0573 -0.87
94.0412 C6H6O+ 1 94.0413 -0.92
94.0652 C6H8N+ 1 94.0651 1
95.0491 C6H7O+ 1 95.0491 -0.12
96.0444 C5H6NO+ 1 96.0444 -0.21
97.0761 C5H9N2+ 1 97.076 0.88
98.0151 C8H2+ 1 98.0151 -0.42
99.0229 C8H3+ 1 99.0229 -0.07
100.018 C7H2N+ 1 100.0182 -2.15
100.0308 C8H4+ 1 100.0308 0.48
101.0385 C8H5+ 1 101.0386 -1.05
102.0339 C7H4N+ 1 102.0338 0.34
102.0464 C8H6+ 1 102.0464 -0.31
103.0291 C6H3N2+ 1 103.0291 0.54
103.0416 C7H5N+ 1 103.0417 -0.39
103.0542 C8H7+ 1 103.0542 -0.26
104.0494 C7H6N+ 1 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.04
110.0601 C6H8NO+ 1 110.06 0.09
111.0314 C5H5NO2+ 1 111.0315 -0.54
113.0385 C9H5+ 1 113.0386 -0.5
114.0339 C8H4N+ 1 114.0338 0.21
114.0464 C9H6+ 1 114.0464 0.25
115.0542 C9H7+ 1 115.0542 -0.06
116.0495 C8H6N+ 1 116.0495 0.21
117.0447 C7H5N2+ 1 117.0447 -0.38
117.0572 C8H7N+ 1 117.0573 -0.6
118.0412 C8H6O+ 1 118.0413 -0.65
118.0525 C7H6N2+ 1 118.0525 -0.25
119.049 C8H7O+ 1 119.0491 -0.77
119.0604 C7H7N2+ 1 119.0604 0.55
120.0445 C7H6NO+ 1 120.0444 0.58
121.0396 C6H5N2O+ 1 121.0396 0.09
122.0358 C7H6O2+ 1 122.0362 -3.37
124.0309 C10H4+ 1 124.0308 0.87
125.0386 C10H5+ 1 125.0386 0.11
126.0464 C10H6+ 1 126.0464 -0.01
127.0417 C9H5N+ 1 127.0417 0.23
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
129.0572 C9H7N+ 1 129.0573 -0.55
130.0398 C7H4N3+ 1 130.04 -1.18
130.0651 C9H8N+ 1 130.0651 0.11
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0445 C8H6NO+ 1 132.0444 0.53
132.057 C9H8O+ 1 132.057 -0.05
134.0602 C8H8NO+ 1 134.06 1.04
137.0386 C11H5+ 1 137.0386 0.17
138.0339 C10H4N+ 1 138.0338 0.32
138.0466 C11H6+ 1 138.0464 1.15
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.25
140.0618 C11H8+ 1 140.0621 -2.08
141.0571 C10H7N+ 1 141.0573 -1.78
141.0697 C11H9+ 1 141.0699 -1.47
142.0524 C9H6N2+ 1 142.0525 -0.77
142.0653 C10H8N+ 1 142.0651 0.95
143.0492 C10H7O+ 1 143.0491 0.62
145.0647 C10H9O+ 1 145.0648 -0.42
146.0601 C9H8NO+ 1 146.06 0.68
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 0.12
151.0416 C11H5N+ 1 151.0417 -0.07
151.0543 C12H7+ 1 151.0542 0.22
152.0494 C11H6N+ 1 152.0495 -0.63
152.062 C12H8+ 1 152.0621 -0.27
153.0447 C10H5N2+ 1 153.0447 -0.29
153.0572 C11H7N+ 1 153.0573 -0.72
153.0696 C12H9+ 1 153.0699 -1.94
154.0401 C9H4N3+ 1 154.04 0.95
154.065 C11H8N+ 1 154.0651 -1.14
155.0603 C10H7N2+ 1 155.0604 -0.74
156.0556 C9H6N3+ 1 156.0556 0.04
157.0521 C10H7NO+ 1 157.0522 -0.8
159.0548 C9H7N2O+ 1 159.0553 -3.2
161.0386 C13H5+ 1 161.0386 0.27
162.0465 C13H6+ 1 162.0464 0.42
163.0542 C13H7+ 1 163.0542 -0.22
164.0495 C12H6N+ 1 164.0495 -0.16
164.0617 C13H8+ 1 164.0621 -2.14
165.0574 C12H7N+ 1 165.0573 0.42
165.0699 C13H9+ 1 165.0699 -0.1
166.0651 C12H8N+ 1 166.0651 -0.4
167.049 C12H7O+ 1 167.0491 -0.79
167.073 C12H9N+ 1 167.073 0.18
168.0568 C12H8O+ 1 168.057 -0.69
169.0648 C12H9O+ 1 169.0648 -0.19
170.06 C11H8NO+ 1 170.06 -0.24
171.0549 C10H7N2O+ 1 171.0553 -1.98
174.0464 C14H6+ 1 174.0464 0.16
175.0417 C13H5N+ 1 175.0417 0.05
175.0543 C14H7+ 1 175.0542 0.36
176.0499 C13H6N+ 1 176.0495 2.24
176.062 C14H8+ 1 176.0621 -0.52
177.0573 C13H7N+ 1 177.0573 -0.23
177.0699 C14H9+ 1 177.0699 0.19
178.0524 C12H6N2+ 1 178.0525 -0.62
178.065 C13H8N+ 1 178.0651 -0.48
178.0777 C14H10+ 1 178.0777 -0.12
179.0603 C12H7N2+ 1 179.0604 -0.31
180.0557 C11H6N3+ 1 180.0556 0.65
180.0807 C13H10N+ 1 180.0808 -0.53
183.0681 C12H9NO+ 1 183.0679 1.28
184.0752 C12H10NO+ 2 184.0757 -2.5
185.0472 C11H7NO2+ 1 185.0471 0.38
185.0597 C12H9O2+ 1 185.0597 -0.25
187.0412 C14H5N+ 1 187.0417 -2.3
188.0495 C14H6N+ 1 188.0495 -0.14
189.0447 C13H5N2+ 1 189.0447 -0.24
189.0573 C14H7N+ 1 189.0573 0.05
189.0699 C15H9+ 1 189.0699 0.02
190.0651 C14H8N+ 1 190.0651 -0.24
191.0605 C13H7N2+ 1 191.0604 0.45
191.0729 C14H9N+ 1 191.073 -0.42
192.0684 C13H8N2+ 1 192.0682 0.78
192.0808 C14H10N+ 1 192.0808 0.39
193.0523 C13H7NO+ 1 193.0522 0.54
193.0646 C14H9O+ 1 193.0648 -0.84
193.0886 C14H11N+ 1 193.0886 0.15
194.06 C13H8NO+ 1 194.06 -0.05
195.0552 C12H7N2O+ 1 195.0553 -0.36
196.0518 C13H8O2+ 1 196.0519 -0.31
199.042 C15H5N+ 1 199.0417 1.71
200.05 C15H6N+ 1 200.0495 2.57
201.0573 C15H7N+ 1 201.0573 -0.15
202.0525 C14H6N2+ 1 202.0525 -0.15
202.0651 C15H8N+ 1 202.0651 -0.28
203.0603 C14H7N2+ 1 203.0604 -0.27
204.0558 C13H6N3+ 1 204.0556 0.77
204.0678 C14H8N2+ 1 204.0682 -1.96
205.0513 C14H7NO+ 2 205.0522 -4.27
205.0761 C14H9N2+ 1 205.076 0.32
206.0719 C13H8N3+ 2 206.0713 2.94
207.067 C14H9NO+ 2 207.0679 -4.32
208.0754 C14H10NO+ 1 208.0757 -1.25
213.0446 C15H5N2+ 1 213.0447 -0.49
214.0524 C15H6N2+ 1 214.0525 -0.75
214.0652 C16H8N+ 1 214.0651 0.39
215.0604 C15H7N2+ 1 215.0604 0.21
216.0683 C15H8N2+ 1 216.0682 0.65
217.0637 C14H7N3+ 1 217.0634 1.11
217.0758 C15H9N2+ 1 217.076 -1.17
218.06 C15H8NO+ 1 218.06 -0.05
218.0839 C15H10N2+ 1 218.0838 0.28
220.0755 C15H10NO+ 1 220.0757 -0.82
221.0469 C14H7NO2+ 1 221.0471 -0.9
221.0711 C14H9N2O+ 1 221.0709 0.59
225.0575 C17H7N+ 1 225.0573 1.11
226.0531 C16H6N2+ 1 226.0525 2.35
226.0646 C17H8N+ 1 226.0651 -2.46
227.0597 C16H7N2+ 1 227.0604 -3.15
228.0552 C15H6N3+ 1 228.0556 -1.68
228.0671 C16H8N2+ 1 228.0682 -4.87
229.0764 C16H9N2+ 1 229.076 1.77
230.0713 C15H8N3+ 1 230.0713 0.24
231.0672 C14H7N4+ 2 231.0665 2.89
238.0654 C18H8N+ 1 238.0651 0.98
239.0599 C17H7N2+ 1 239.0604 -2.03
242.0709 C16H8N3+ 1 242.0713 -1.38
243.079 C16H9N3+ 1 243.0791 -0.28
244.0751 C15H8N4+ 2 244.0743 3.16
245.0709 C16H9N2O+ 1 245.0709 -0.24
253.0761 C18H9N2+ 1 253.076 0.42
254.0717 C17H8N3+ 2 254.0713 1.64
255.0671 C16H7N4+ 2 255.0665 2.42
256.0747 C16H8N4+ 2 256.0743 1.57
257.0821 C16H9N4+ 1 257.0822 -0.36
265.0766 C19H9N2+ 1 265.076 2.32
277.0761 C20H9N2+ 1 277.076 0.27
304.0871 C21H10N3+ 2 304.0869 0.55
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
50.0151 370065.6 166
51.0229 296117.2 133
52.0182 69261.1 31
52.0307 13101.9 5
53.0022 45871.8 20
53.0386 138073.5 62
54.0338 30288.8 13
54.0464 21052.7 9
55.0178 13987.5 6
55.0417 19997.5 8
56.0495 110217.8 49
57.0574 3690.6 1
58.0651 384738.6 172
61.0073 51438.2 23
62.0151 172112.6 77
63.0229 914605.6 410
64.0181 27230.9 12
64.0307 179601.7 80
65.0386 449675.7 201
66.0464 46534.6 20
67.029 3138.4 1
67.0416 27942.6 12
67.0542 4748.3 2
68.0495 29358.4 13
69.0447 22783.4 10
70.0651 45153.4 20
72.0808 2949.2 1
74.015 123524 55
75.0229 306713.5 137
76.0181 92685.9 41
76.0307 117867.4 52
77.0385 203280.5 91
78.0338 245851.8 110
78.0464 80735.1 36
79.0416 61547.6 27
79.0542 12172.1 5
80.0494 43503.5 19
81.0335 19127.1 8
81.0447 6218.7 2
82.0526 3778.2 1
82.0652 13993.1 6
83.0603 88036.5 39
86.015 28088.6 12
87.0229 70589.8 31
88.0182 35000 15
88.0307 35896.9 16
89.0386 2224045.2 999
90.0338 49686.2 22
90.0464 204188.5 91
91.0416 22901 10
91.0542 165203.7 74
92.0494 20068.3 9
93.0572 5806.8 2
94.0412 6747.9 3
94.0652 3974.9 1
95.0491 370730.7 166
96.0444 221547.3 99
97.0761 5537.6 2
98.0151 42530.5 19
99.0229 83287.3 37
100.018 24538.8 11
100.0308 30509 13
101.0385 23602.8 10
102.0339 72549 32
102.0464 210950.9 94
103.0291 30382.5 13
103.0416 44956.6 20
103.0542 43376.6 19
104.0494 149572 67
105.0447 273933.2 123
110.0601 5478 2
111.0314 25395 11
113.0385 138557.9 62
114.0339 78180.1 35
114.0464 11995.2 5
115.0542 421518.8 189
116.0495 47528.8 21
117.0447 12054.2 5
117.0572 40070.1 17
118.0412 4677 2
118.0525 7097.3 3
119.049 13857 6
119.0604 4192 1
120.0445 31744.5 14
121.0396 22226.6 9
122.0358 3732 1
124.0309 29607.3 13
125.0386 105870.3 47
126.0464 286702.3 128
127.0417 57700.2 25
127.0542 65155.9 29
128.0494 57146.1 25
128.062 94046.4 42
129.0447 125117.7 56
129.0572 20544.4 9
130.0398 54925.3 24
130.0651 17724.6 7
131.0603 52248.3 23
132.0445 5018 2
132.057 6034.2 2
134.0602 5922.4 2
137.0386 86591.2 38
138.0339 44426.3 19
138.0466 23677.8 10
139.0542 396147.5 177
140.0494 273110.1 122
140.0618 21854.2 9
141.0571 20056.6 9
141.0697 19402.6 8
142.0524 23638.5 10
142.0653 6899.2 3
143.0492 32152.9 14
145.0647 29243.1 13
146.0601 14750 6
149.0386 83374.8 37
150.0464 770117.8 345
151.0416 82788.9 37
151.0543 73407.1 32
152.0494 60302.5 27
152.062 460731.9 206
153.0447 41455.3 18
153.0572 72559.1 32
153.0696 16531.4 7
154.0401 17420.6 7
154.065 17745.5 7
155.0603 86637 38
156.0556 26916.7 12
157.0521 14680.9 6
159.0548 3494.3 1
161.0386 32655.2 14
162.0465 38508.5 17
163.0542 577353.7 259
164.0495 280867.3 126
164.0617 85654.3 38
165.0574 27966.2 12
165.0699 265498.7 119
166.0651 146646 65
167.049 34928.4 15
167.073 88980.4 39
168.0568 85477.6 38
169.0648 489099.6 219
170.06 71173.2 31
171.0549 3950.7 1
174.0464 58753.4 26
175.0417 130984.9 58
175.0543 15856.4 7
176.0499 41867 18
176.062 174653.7 78
177.0573 293588 131
177.0699 18197.7 8
178.0524 16928.8 7
178.065 138935.6 62
178.0777 16194.8 7
179.0603 228354.8 102
180.0557 21787.5 9
180.0807 28287.7 12
183.0681 6027 2
184.0752 4044.1 1
185.0472 5716.6 2
185.0597 44355.2 19
187.0412 5778.5 2
188.0495 211140.6 94
189.0447 35197.1 15
189.0573 52642.7 23
189.0699 7194.2 3
190.0651 317939.3 142
191.0605 48781.2 21
191.0729 144949.4 65
192.0684 52513 23
192.0808 37799.9 16
193.0523 30775.4 13
193.0646 36389 16
193.0886 11844.7 5
194.06 93367.9 41
195.0552 31053.4 13
196.0518 43986.6 19
199.042 23085.8 10
200.05 3098.7 1
201.0573 65480.3 29
202.0525 43357.7 19
202.0651 7347.8 3
203.0603 88620.9 39
204.0558 101466.2 45
204.0678 13277.1 5
205.0513 3278.9 1
205.0761 18015.7 8
206.0719 11069.6 4
207.067 16867.9 7
208.0754 3248.3 1
213.0446 23786.6 10
214.0524 3565.6 1
214.0652 17447.5 7
215.0604 56898.3 25
216.0683 72148.1 32
217.0637 13866.2 6
217.0758 18884.4 8
218.06 6907.3 3
218.0839 5447.3 2
220.0755 12471.2 5
221.0469 19620.4 8
221.0711 13002.5 5
225.0575 7334.5 3
226.0531 3753.6 1
226.0646 6492.2 2
227.0597 3756.4 1
228.0552 12423.6 5
228.0671 3901.6 1
229.0764 7407.4 3
230.0713 15562.5 6
231.0672 5317.2 2
238.0654 12438 5
239.0599 6846.6 3
242.0709 4022.5 1
243.079 4966.7 2
244.0751 4766.7 2
245.0709 3922.8 1
253.0761 4252.6 1
254.0717 6436.3 2
255.0671 5667.5 2
256.0747 5076.7 2
257.0821 7236.2 3
265.0766 4676.4 2
277.0761 7665.8 3
304.0871 4818.6 2
//
