ACCESSION: MSBNK-Eawag-EQ363357
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0159-4910000000-25480eb9451aee843c26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.65
  65.0145 C3HN2- 1 65.0145 -0.02
  79.0302 C4H3N2- 1 79.0302 0.11
  103.0302 C6H3N2- 1 103.0302 0.76
  117.0457 C7H5N2- 1 117.0458 -1.21
  128.0379 C8H4N2- 1 128.038 -1.07
  129.0456 C8H5N2- 1 129.0458 -1.64
  142.041 C8H4N3- 1 142.0411 -0.71
  144.0567 C8H6N3- 1 144.0567 -0.42
  155.0488 C9H5N3- 1 155.0489 -0.68
  158.0361 C8H4N3O- 1 158.036 0.79
  172.0516 C9H6N3O- 1 172.0516 -0.32
  182.0357 C10H4N3O- 1 182.036 -1.4
  182.0721 C11H8N3- 1 182.0724 -1.71
  232.0751 C14H8N4- 1 232.0754 -1.31
  272.0937 C16H10N5- 1 272.0942 -1.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0035 536 97
  65.0145 5474.1 999
  79.0302 527.1 96
  103.0302 370.2 67
  117.0457 676.5 123
  128.0379 421.2 76
  129.0456 1597.6 291
  142.041 504.8 92
  144.0567 2127.2 388
  155.0488 349.3 63
  158.0361 2904.8 530
  172.0516 2363.1 431
  182.0357 1424.4 259
  182.0721 506.2 92
  232.0751 2153.2 392
  272.0937 399.6 72
//