ACCESSION: MSBNK-Athens_Univ-AU274203
RECORD_TITLE: Imatinib; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.579 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$FOCUSED_ION: BASE_PEAK 247.6358
MS$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$SPLASH: splash10-0006-0029500000-0bfc44e029f7b77f7b2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.0909 C11H12NO+ 2 174.0913 -2.5
  189.137 C12H17N2+ 2 189.1386 -8.77
  217.1327 C11H15N5+ 2 217.1322 2.26
  218.1353 C10[13]CH15N5+ 1 218.1361 -3.61
  222.0906 C13H10N4+ 2 222.09 2.64
  379.1445 C23H17N5O+ 3 379.1428 4.66
  394.1663 C24H20N5O+ 1 394.1662 0.1
  395.1685 C23[13]CH20N5O+ 1 395.1701 -4.16
  396.1739 C22[13]C2H20N5O+ 1 396.1735 1.14
  397.1853 C24H23N5O+ 2 397.1897 -11.2
  476.2551 C29H30N7+ 1 476.2557 -1.3
  477.2562 C28[13]CH30N7+ 1 477.2596 -7.2
  494.2667 C29H32N7O+ 1 494.2663 0.91
  495.269 C28[13]CH32N7O+ 1 495.2702 -2.41
  496.2717 C27[13]C2H32N7O+ 1 496.2735 -3.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  174.0909 2148 6
  189.137 5008 16
  217.1327 101000 325
  218.1353 14500 46
  222.0906 3844 12
  379.1445 2032 6
  394.1663 309876 999
  395.1685 85656 276
  396.1739 12192 39
  397.1853 2096 6
  476.2551 7608 24
  477.2562 2320 7
  494.2667 156428 504
  495.269 63300 204
  496.2717 9148 29
//