ACCESSION: MSBNK-Eawag-EQ363355
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03ka-0971000000-b487f693e17cba198e37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 0.13
  76.0193 C5H2N- 1 76.0193 0.62
  103.0302 C6H3N2- 1 103.0302 0.76
  116.0509 C8H6N- 1 116.0506 2.48
  128.0384 C8H4N2- 1 128.038 2.76
  129.0459 C8H5N2- 1 129.0458 0.3
  142.0411 C8H4N3- 1 142.0411 -0.15
  143.049 C8H5N3- 1 143.0489 0.52
  143.0614 C9H7N2- 1 143.0615 -0.71
  144.0567 C8H6N3- 1 144.0567 -0.42
  145.0645 C8H7N3- 1 145.0645 -0.04
  146.0724 C8H8N3- 1 146.0724 -0.14
  147.0563 C8H7N2O- 1 147.0564 -0.45
  155.049 C9H5N3- 1 155.0489 0.74
  157.0407 C9H5N2O- 1 157.0407 0.02
  158.0358 C8H4N3O- 1 158.036 -1.49
  169.0519 C9H5N4- 1 169.052 -0.18
  170.0723 C10H8N3- 1 170.0724 -0.53
  171.0564 C10H7N2O- 1 171.0564 0.02
  171.0673 C9H7N4- 1 171.0676 -1.81
  171.0799 C10H9N3- 1 171.0802 -1.9
  172.0517 C9H6N3O- 1 172.0516 0.14
  182.036 C10H4N3O- 1 182.036 0.19
  182.0723 C11H8N3- 1 182.0724 -0.22
  195.0673 C11H7N4- 1 195.0676 -1.79
  196.0511 C11H6N3O- 2 196.0516 -2.68
  198.0673 C11H8N3O- 1 198.0673 -0.08
  207.0804 C13H9N3- 1 207.0802 0.74
  209.0834 C12H9N4- 1 209.0833 0.43
  222.0928 C15H12NO- 1 222.0924 1.63
  234.0673 C14H8N3O- 1 234.0673 -0.07
  237.1033 C15H13N2O- 1 237.1033 -0.07
  247.0992 C15H11N4- 2 247.0989 0.97
  248.0824 C15H10N3O- 2 248.0829 -1.96
  248.106 C15H12N4- 1 248.1067 -2.92
  249.0904 C15H11N3O- 2 249.0908 -1.65
  257.0829 C16H9N4- 1 257.0833 -1.52
  258.0915 C16H10N4- 2 258.0911 1.49
  259.0854 C15H9N5- 1 259.0863 -3.49
  259.0984 C16H11N4- 1 259.0989 -1.97
  260.0942 C15H10N5- 1 260.0942 0.08
  262.0981 C16H12N3O- 2 262.0986 -1.97
  264.1141 C16H14N3O- 2 264.1142 -0.48
  273.0785 C16H9N4O- 1 273.0782 1.19
  274.1101 C16H12N5- 2 274.1098 1.1
  275.0939 C16H11N4O- 2 275.0938 0.09
  285.0782 C17H9N4O- 2 285.0782 0.19
  286.0728 C16H8N5O- 1 286.0734 -2.32
  287.0941 C17H11N4O- 1 287.0938 1.03
  288.0884 C16H10N5O- 1 288.0891 -2.41
  302.1047 C17H12N5O- 1 302.1047 -0.14
  351.125 C20H13N7- 2 351.1238 3.47
  392.1517 C24H18N5O- 1 392.1517 -0.04
  393.1592 C24H19N5O- 1 393.1595 -0.91
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0145 5905.3 82
  76.0193 316.6 4
  103.0302 519.2 7
  116.0509 427.4 6
  128.0384 546.5 7
  129.0459 3724.5 52
  142.0411 2284.1 32
  143.049 1591.5 22
  143.0614 1816.2 25
  144.0567 3085.2 43
  145.0645 11925.6 167
  146.0724 6810.8 95
  147.0563 3859.2 54
  155.049 870.3 12
  157.0407 10304.3 144
  158.0358 5948.1 83
  169.0519 10800.9 151
  170.0723 550.7 7
  171.0564 29609.5 416
  171.0673 6457.4 90
  171.0799 5594.3 78
  172.0517 35483.9 498
  182.036 828.4 11
  182.0723 365.9 5
  195.0673 902.9 12
  196.0511 1803.8 25
  198.0673 51644.7 725
  207.0804 461.3 6
  209.0834 8984 126
  222.0928 2635.8 37
  234.0673 14503.9 203
  237.1033 11680.3 164
  247.0992 640.5 8
  248.0824 1905.7 26
  248.106 1658 23
  249.0904 411.8 5
  257.0829 411.1 5
  258.0915 2066.1 29
  259.0854 1535.4 21
  259.0984 6853.7 96
  260.0942 10994.8 154
  262.0981 682.9 9
  264.1141 71101.3 999
  273.0785 1685.7 23
  274.1101 8040.5 112
  275.0939 15395 216
  285.0782 4464.5 62
  286.0728 812 11
  287.0941 466.5 6
  288.0884 478 6
  302.1047 31482.3 442
  351.125 420.6 5
  392.1517 1477.3 20
  393.1592 401.5 5
//