ACCESSION: MSBNK-Athens_Univ-AU274202
RECORD_TITLE: Imatinib; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2742

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$EXACT_MASS: 493.2590086
CH$SMILES: CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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 220127-57-1
CH$LINK: CHEBI 45783
CH$LINK: KEGG D08066
CH$LINK: PUBCHEM CID:5291
CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5101
CH$LINK: COMPTOX DTXSID3037125

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.630 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 430.2587
MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0001900000-2786a16abf3c6716df42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.1322 C11H15N5+ 2 217.1322 -0.17
  218.1356 C10[13]CH15N5+ 1 218.1361 -2.44
  394.1658 C24H20N5O+ 1 394.1662 -1.08
  395.1684 C23[13]CH20N5O+ 1 395.1701 -4.29
  396.1729 C22[13]C2H20N5O+ 1 396.1735 -1.42
  494.2663 C29H32N7O+ 1 494.2663 -0.01
  495.2695 C28[13]CH32N7O+ 1 495.2702 -1.41
  496.2714 C27[13]C2H32N7O+ 1 496.2735 -4.4
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  217.1322 14164 39
  218.1356 2312 6
  394.1658 46420 129
  395.1684 12812 35
  396.1729 1900 5
  494.2663 357132 999
  495.2695 119920 335
  496.2714 19076 53
//