ACCESSION: MSBNK-Eawag-EQ363302
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-1029200000-acd76280414e767f0280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0651 C3H8N+ 1 58.0651 -0.79
  70.065 C4H8N+ 1 70.0651 -1.08
  72.0806 C4H10N+ 1 72.0808 -2.3
  84.0682 C4H8N2+ 1 84.0682 -0.59
  97.076 C5H9N2+ 1 97.076 -0.25
  98.0838 C5H10N2+ 1 98.0838 -0.51
  99.0916 C5H11N2+ 1 99.0917 -0.65
  100.0994 C5H12N2+ 1 100.0995 -0.8
  101.1072 C5H13N2+ 1 101.1073 -1.73
  105.0332 C7H5O+ 1 105.0335 -3.06
  109.076 C6H9N2+ 1 109.076 -0.68
  111.0916 C6H11N2+ 1 111.0917 -0.67
  112.0994 C6H12N2+ 1 112.0995 -0.98
  119.0491 C8H7O+ 1 119.0491 -0.51
  131.0603 C8H7N2+ 1 131.0604 -0.8
  135.0915 C8H11N2+ 1 135.0917 -1
  158.06 C10H8NO+ 1 158.06 -0.19
  174.0914 C11H12NO+ 1 174.0913 0.06
  189.1385 C12H17N2+ 1 189.1386 -0.66
  217.1335 C13H17N2O+ 1 217.1335 -0.14
  221.1076 C15H13N2+ 1 221.1073 1.24
  222.0913 C15H12NO+ 1 222.0913 -0.36
  223.0991 C15H13NO+ 1 223.0992 -0.25
  264.1127 C16H14N3O+ 2 264.1131 -1.51
  265.0971 C16H13N2O2+ 1 265.0972 -0.02
  290.1286 C18H16N3O+ 2 290.1288 -0.55
  351.1596 C23H19N4+ 1 351.1604 -2.4
  377.1395 C24H17N4O+ 2 377.1397 -0.47
  378.135 C23H16N5O+ 1 378.1349 0.14
  379.1424 C23H17N5O+ 1 379.1428 -0.93
  393.158 C24H19N5O+ 1 393.1584 -1
  394.1662 C24H20N5O+ 1 394.1662 -0.17
  396.1814 C24H22N5O+ 1 396.1819 -1.2
  437.2077 C26H25N6O+ 1 437.2084 -1.61
  476.2559 C29H30N7+ 1 476.2557 0.29
  494.2665 C29H32N7O+ 1 494.2663 0.33
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0494 76959 3
  58.0651 124374.8 6
  70.065 295468.2 14
  72.0806 33943.8 1
  84.0682 39168 1
  97.076 253146.2 12
  98.0838 427707.7 20
  99.0916 1808937.8 88
  100.0994 166067.5 8
  101.1072 22076 1
  105.0332 39738.4 1
  109.076 76349.6 3
  111.0916 305139.6 14
  112.0994 59875.8 2
  119.0491 252264.5 12
  131.0603 21744.5 1
  135.0915 33604.1 1
  158.06 20862.4 1
  174.0914 130185.3 6
  189.1385 518368.9 25
  217.1335 5766339.5 282
  221.1076 24777.7 1
  222.0913 241615.5 11
  223.0991 23340 1
  264.1127 78293.7 3
  265.0971 92223.9 4
  290.1286 71504.5 3
  351.1596 73323.5 3
  377.1395 126109.6 6
  378.135 21121.2 1
  379.1424 112192.3 5
  393.158 22374.8 1
  394.1662 20396774 999
  396.1814 157847.9 7
  437.2077 28969.1 1
  476.2559 605850 29
  494.2665 5699915 279
//