ACCESSION: MSBNK-Eawag-EQ363354
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 171.0666
MS$FOCUSED_ION: PRECURSOR_M/Z 492.2517
MS$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: splash10-0ik9-0495000000-06102c4afd3c2e88cf87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.33
117.0461 C7H5N2- 1 117.0458 2.04
142.041 C8H4N3- 1 142.0411 -0.57
143.0617 C9H7N2- 1 143.0615 1.73
144.0567 C8H6N3- 1 144.0567 -0.21
145.0646 C8H7N3- 1 145.0645 0.58
146.0726 C8H8N3- 1 146.0724 1.23
147.0564 C8H7N2O- 1 147.0564 0.36
157.0407 C9H5N2O- 1 157.0407 -0.17
158.0359 C8H4N3O- 1 158.036 -0.54
169.052 C9H5N4- 1 169.052 -0.06
171.0441 C9H5N3O- 1 171.0438 1.52
171.0565 C10H7N2O- 1 171.0564 0.43
171.0676 C9H7N4- 1 171.0676 -0.12
171.0801 C10H9N3- 1 171.0802 -0.56
172.0517 C9H6N3O- 1 172.0516 0.2
182.036 C10H4N3O- 1 182.036 0.36
195.0674 C11H7N4- 1 195.0676 -1.23
196.0517 C11H6N3O- 1 196.0516 0.28
198.0672 C11H8N3O- 1 198.0673 -0.23
207.08 C13H9N3- 1 207.0802 -0.95
209.0833 C12H9N4- 1 209.0833 0.19
222.0924 C15H12NO- 1 222.0924 -0.3
234.0673 C14H8N3O- 1 234.0673 0.19
235.099 C14H11N4- 1 235.0989 0.51
237.1034 C15H13N2O- 1 237.1033 0.06
238.1106 C15H14N2O- 2 238.1112 -2.36
247.099 C15H11N4- 1 247.0989 0.12
248.083 C15H10N3O- 1 248.0829 0.14
248.1067 C15H12N4- 1 248.1067 -0.02
249.0911 C15H11N3O- 1 249.0908 1.52
249.1035 C16H13N2O- 1 249.1033 0.54
258.0913 C16H10N4- 2 258.0911 0.91
259.0987 C16H11N4- 1 259.0989 -0.69
260.0941 C15H10N5- 1 260.0942 -0.38
262.0992 C16H12N3O- 1 262.0986 2.46
263.1062 C16H13N3O- 2 263.1064 -0.99
264.1142 C16H14N3O- 2 264.1142 -0.1
273.0783 C16H9N4O- 1 273.0782 0.42
274.1099 C16H12N5- 2 274.1098 0.22
275.0939 C16H11N4O- 1 275.0938 0.31
275.1169 C16H13N5- 1 275.1176 -2.6
276.1257 C16H14N5- 2 276.1255 0.76
277.1101 C16H13N4O- 1 277.1095 2.4
285.0781 C17H9N4O- 2 285.0782 -0.33
286.0736 C16H8N5O- 1 286.0734 0.48
287.0933 C17H11N4O- 2 287.0938 -1.72
288.0888 C16H10N5O- 1 288.0891 -1.02
288.1143 C18H14N3O- 2 288.1142 0.22
289.123 C18H15N3O- 1 289.1221 3.35
302.1048 C17H12N5O- 1 302.1047 0.05
314.1175 C19H14N4O- 2 314.1173 0.51
315.1256 C19H15N4O- 1 315.1251 1.44
335.1883 C20H23N4O- 1 335.1877 1.81
350.1532 C23H18N4- 1 350.1537 -1.3
351.1229 C20H13N7- 1 351.1238 -2.54
362.1976 C21H24N5O- 1 362.1986 -2.8
365.1406 C23H17N4O- 2 365.1408 -0.51
374.1406 C24H16N5- 2 374.1411 -1.28
377.1419 C24H17N4O- 1 377.1408 2.93
378.1358 C23H16N5O- 1 378.136 -0.59
388.2144 C23H26N5O- 1 388.2143 0.22
392.1518 C24H18N5O- 1 392.1517 0.3
393.1594 C24H19N5O- 1 393.1595 -0.38
394.1657 C24H20N5O- 1 394.1673 -4.04
419.1613 C25H19N6O- 1 419.1626 -3.13
421.1795 C25H21N6O- 1 421.1782 3.03
425.1496 C22H17N8O2- 1 425.148 3.68
465.2414 C28H29N6O- 1 465.2408 1.13
492.252 C29H30N7O- 1 492.2517 0.52
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
65.0145 2329.2 7
117.0461 666.6 2
142.041 2506.3 8
143.0617 381.1 1
144.0567 2965.5 9
145.0646 3668.3 12
146.0726 1742.2 5
147.0564 7159.6 23
157.0407 8731.4 28
158.0359 648.3 2
169.052 34250.1 113
171.0441 2064.6 6
171.0565 24229.1 80
171.0676 8401.7 27
171.0801 11820.7 39
172.0517 28195.8 93
182.036 604.5 1
195.0674 1913 6
196.0517 613.4 2
198.0672 89662.8 296
207.08 1571 5
209.0833 4391.4 14
222.0924 961.3 3
234.0673 14798.9 48
235.099 749.6 2
237.1034 8208.1 27
238.1106 383.3 1
247.099 1553.6 5
248.083 700.6 2
248.1067 8642.7 28
249.0911 486.8 1
249.1035 2134.6 7
258.0913 1673.2 5
259.0987 25058 82
260.0941 12993.7 42
262.0992 609 2
263.1062 976 3
264.1142 302106.6 999
273.0783 966.5 3
274.1099 14473.3 47
275.0939 42939.1 141
275.1169 13007.7 43
276.1257 6850.5 22
277.1101 805.3 2
285.0781 7673.6 25
286.0736 752 2
287.0933 632.7 2
288.0888 650.6 2
288.1143 1530.5 5
289.123 500.3 1
302.1048 212221.7 701
314.1175 482.6 1
315.1256 2618.2 8
335.1883 591.6 1
350.1532 1579.3 5
351.1229 529.8 1
362.1976 657.5 2
365.1406 2657.5 8
374.1406 1674.2 5
377.1419 992.4 3
378.1358 6810.2 22
388.2144 979.3 3
392.1518 15470.2 51
393.1594 25160 83
394.1657 599.8 1
419.1613 383.6 1
421.1795 1492.2 4
425.1496 8988.2 29
465.2414 491.7 1
492.252 1828.4 6
//
