ACCESSION: MSBNK-Eawag-EQ363303
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0006-2269000000-f55e5c707c9de5ba2d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -0.91
80.0494 C5H6N+ 1 80.0495 -1.44
82.0651 C5H8N+ 1 82.0651 -0.68
83.0603 C4H7N2+ 1 83.0604 -0.3
84.0682 C4H8N2+ 1 84.0682 -0.35
85.0761 C4H9N2+ 1 85.076 0.53
91.0542 C7H7+ 1 91.0542 -0.29
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 -0.1
99.0916 C5H11N2+ 1 99.0917 -0.35
100.0994 C5H12N2+ 1 100.0995 -0.6
101.1073 C5H13N2+ 1 101.1073 0.05
104.0494 C7H6N+ 1 104.0495 -0.73
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0699 C8H9+ 1 105.0699 0.32
109.076 C6H9N2+ 1 109.076 -0.04
111.0916 C6H11N2+ 1 111.0917 -0.49
112.0994 C6H12N2+ 1 112.0995 -0.62
118.0413 C8H6O+ 1 118.0413 -0.56
118.065 C8H8N+ 1 118.0651 -1.15
119.0491 C8H7O+ 1 119.0491 -0.09
121.0648 C8H9O+ 1 121.0648 0.15
121.076 C7H9N2+ 1 121.076 -0.37
131.0496 C9H7O+ 1 131.0491 3.58
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0443 C8H6NO+ 1 132.0444 -0.68
132.0682 C8H8N2+ 1 132.0682 -0.3
132.0806 C9H10N+ 1 132.0808 -1.33
135.0916 C8H11N2+ 1 135.0917 -0.85
146.06 C9H8NO+ 1 146.06 -0.07
146.0711 C8H8N3+ 1 146.0713 -0.92
146.0965 C10H12N+ 1 146.0964 0.64
149.1073 C9H13N2+ 1 149.1073 0.03
158.06 C10H8NO+ 1 158.06 -0.32
158.0712 C9H8N3+ 1 158.0713 -0.53
158.0965 C11H12N+ 1 158.0964 0.41
160.0756 C10H10NO+ 1 160.0757 -0.5
162.0914 C10H12NO+ 1 162.0913 0.12
173.0821 C9H9N4+ 1 173.0822 -0.19
174.0662 C9H8N3O+ 1 174.0662 0.35
174.0913 C11H12NO+ 1 174.0913 -0.52
174.1152 C11H14N2+ 1 174.1151 0.46
179.0855 C14H11+ 1 179.0855 -0.37
185.0821 C10H9N4+ 1 185.0822 -0.61
188.1309 C12H16N2+ 1 188.1308 0.37
189.1386 C12H17N2+ 1 189.1386 -0.4
194.0964 C14H12N+ 1 194.0964 -0.13
202.11 C12H14N2O+ 1 202.1101 -0.52
204.0811 C15H10N+ 1 204.0808 1.34
206.0838 C14H10N2+ 1 206.0838 -0.24
207.0679 C14H9NO+ 1 207.0679 0.26
210.0914 C14H12NO+ 1 210.0913 0.43
212.1071 C14H14NO+ 1 212.107 0.75
217.1336 C13H17N2O+ 1 217.1335 0.32
219.0916 C15H11N2+ 1 219.0917 -0.25
220.0994 C15H12N2+ 1 220.0995 -0.59
221.1073 C15H13N2+ 1 221.1073 0.07
222.0913 C15H12NO+ 1 222.0913 0
223.0992 C15H13NO+ 1 223.0992 0.02
224.0948 C14H12N2O+ 1 224.0944 1.9
237.1024 C15H13N2O+ 1 237.1022 0.68
237.1259 C15H15N3+ 1 237.126 -0.84
238.11 C15H14N2O+ 1 238.1101 -0.23
239.1178 C15H15N2O+ 1 239.1179 -0.58
247.0866 C16H11N2O+ 1 247.0866 -0.04
248.0936 C16H12N2O+ 2 248.0944 -3.2
249.0899 C15H11N3O+ 1 249.0897 1.03
249.1023 C16H13N2O+ 1 249.1022 0.08
259.098 C16H11N4+ 2 259.0978 0.61
260.1051 C16H12N4+ 1 260.1056 -1.99
261.1132 C16H13N4+ 1 261.1135 -1.08
262.0972 C16H12N3O+ 2 262.0975 -1.1
263.118 C17H15N2O+ 1 263.1179 0.5
264.1131 C16H14N3O+ 1 264.1131 0.01
265.0971 C16H13N2O2+ 1 265.0972 -0.02
272.118 C18H14N3+ 1 272.1182 -0.68
273.1021 C18H13N2O+ 2 273.1022 -0.55
274.0974 C17H12N3O+ 2 274.0975 -0.14
275.1044 C15H11N6+ 2 275.104 1.71
276.1246 C16H14N5+ 2 276.1244 0.79
277.1086 C16H13N4O+ 1 277.1084 0.88
288.113 C18H14N3O+ 2 288.1131 -0.48
290.1288 C18H16N3O+ 2 290.1288 -0.13
315.1241 C19H15N4O+ 2 315.124 0.07
349.1451 C23H17N4+ 2 349.1448 0.79
351.1257 C22H15N4O+ 1 351.124 4.65
351.1608 C23H19N4+ 2 351.1604 1.07
352.1441 C23H18N3O+ 2 352.1444 -0.85
359.1292 C24H15N4+ 2 359.1291 0.21
361.1319 C23H15N5+ 2 361.1322 -0.85
363.1249 C23H15N4O+ 1 363.124 2.32
364.1209 C22H14N5O+ 1 364.1193 4.32
364.1556 C23H18N5+ 2 364.1557 -0.34
365.164 C23H19N5+ 2 365.1635 1.4
366.1715 C23H20N5+ 2 366.1713 0.54
367.1553 C23H19N4O+ 2 367.1553 -0.21
375.1477 C24H17N5+ 2 375.1478 -0.29
376.1559 C24H18N5+ 2 376.1557 0.5
377.1399 C24H17N4O+ 2 377.1397 0.56
378.135 C23H16N5O+ 1 378.1349 0.14
379.1429 C23H17N5O+ 1 379.1428 0.44
392.1505 C24H18N5O+ 1 392.1506 -0.27
393.1583 C24H19N5O+ 1 393.1584 -0.23
394.1664 C24H20N5O+ 1 394.1662 0.36
396.1812 C24H22N5O+ 1 396.1819 -1.83
476.2559 C29H30N7+ 1 476.2557 0.29
494.267 C29H32N7O+ 1 494.2663 1.51
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
56.0495 400696.1 43
58.0651 722966.7 78
70.0651 953615.4 103
72.0807 135753.1 14
80.0494 17744.1 1
82.0651 19057.7 2
83.0603 45219.6 4
84.0682 148885 16
85.0761 16837.3 1
91.0542 70421.2 7
97.076 417876.4 45
98.0838 623147.8 67
99.0916 1857517.6 201
100.0994 214664.1 23
101.1073 35511.2 3
104.0494 59646.2 6
105.0335 149301.2 16
105.0447 96809.3 10
105.0699 15363.6 1
109.076 121585.9 13
111.0916 465386.2 50
112.0994 127559.6 13
118.0413 82584.3 8
118.065 14459.5 1
119.0491 713283 77
121.0648 14118 1
121.076 233981.1 25
131.0496 53326.5 5
131.0603 719169.9 78
132.0443 41515.9 4
132.0682 212364.7 23
132.0806 32628.8 3
135.0916 74161.2 8
146.06 30383.6 3
146.0711 23911 2
146.0965 44094.6 4
149.1073 14782.7 1
158.06 160646.2 17
158.0712 24402.1 2
158.0965 20926.3 2
160.0756 94622 10
162.0914 25033.1 2
173.0821 119480.7 12
174.0662 21711.6 2
174.0913 170801.9 18
174.1152 22645.1 2
179.0855 17549.3 1
185.0821 96093.1 10
188.1309 17252 1
189.1386 381070 41
194.0964 293019.4 31
202.11 18566.5 2
204.0811 29172.6 3
206.0838 180519.9 19
207.0679 35968.6 3
210.0914 27094.7 2
212.1071 27297.5 2
217.1336 642161.4 69
219.0916 28063.1 3
220.0994 16264.7 1
221.1073 701483.2 76
222.0913 3587181.5 389
223.0992 599812.2 65
224.0948 30127 3
237.1024 59143.7 6
237.1259 57275.4 6
238.11 351589.9 38
239.1178 58621.8 6
247.0866 1185008.6 128
248.0936 18502.5 2
249.0899 11301.9 1
249.1023 56837.2 6
259.098 29395.5 3
260.1051 32696.6 3
261.1132 44128.8 4
262.0972 19070.7 2
263.118 130460.8 14
264.1131 1775984 192
265.0971 1426650.2 154
272.118 14793.8 1
273.1021 32745 3
274.0974 165784.3 18
275.1044 34475.1 3
276.1246 53930.2 5
277.1086 29673 3
288.113 9305.2 1
290.1288 1146495.4 124
315.1241 19420.5 2
349.1451 44083.9 4
351.1257 277515.1 30
351.1608 655300.7 71
352.1441 24513.9 2
359.1292 30000.8 3
361.1319 66437.4 7
363.1249 35800.2 3
364.1209 33567 3
364.1556 171977.5 18
365.164 14141.3 1
366.1715 506744.2 55
367.1553 110047.8 11
375.1477 22455.1 2
376.1559 750404.4 81
377.1399 850768.7 92
378.135 1062032.9 115
379.1429 2421724.8 262
392.1505 23122.2 2
393.1583 26155.8 2
394.1664 9200205 999
396.1812 15594.3 1
476.2559 133123.7 14
494.267 37601.4 4
//
