ACCESSION: MSBNK-Eawag-EQ00363305
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: 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$COMPOUND_CLASS: N/A
CH$FORMULA: C29H31N7O
CH$EXACT_MASS: 493.2590086
CH$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: KEGG D08066
CH$LINK: PUBCHEM CID:5291
CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5101
AC$INSTRUMENT: Exploris 240 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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525
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 4.568 min
MS$FOCUSED_ION: BASE_PEAK 247.6363
MS$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 3.15.1.1
PK$SPLASH: splash10-00ba-5393000000-0e6e0a897e25d105d118
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.63
  58.0651 C3H8N+ 1 58.0651 0
  70.0651 C4H8N+ 1 70.0651 -0.19
  72.0809 C4H10N+ 1 72.0808 1.16
  83.0605 C4H7N2+ 1 83.0604 0.93
  84.0683 C4H8N2+ 1 84.0682 0.96
  90.0464 C7H6+ 1 90.0464 -0.45
  91.0544 C7H7+ 1 91.0542 1.51
  97.076 C5H9N2+ 1 97.076 -0.56
  99.0916 C5H11N2+ 1 99.0917 -0.67
  104.0494 C7H6N+ 1 104.0495 -0.75
  118.0412 C8H6O+ 1 118.0413 -0.98
  119.0494 C8H7O+ 1 119.0491 1.91
  121.0761 C7H9N2+ 1 121.076 0.58
  131.0491 C9H7O+ 1 131.0491 0.03
  131.0606 C8H7N2+ 1 131.0604 1.63
  193.0886 C14H11N+ 1 193.0886 0.03
  194.0965 C14H12N+ 1 194.0964 0.28
  202.0777 C16H10+ 1 202.0777 -0.01
  206.0837 C14H10N2+ 1 206.0838 -0.91
  220.0761 C15H10NO+ 1 220.0757 1.85
  221.1074 C15H13N2+ 1 221.1073 0.16
  222.0913 C15H12NO+ 1 222.0913 -0.08
  223.1002 C15H13NO+ 1 223.0992 4.58
  238.1101 C15H14N2O+ 1 238.1101 0.04
  247.0866 C16H11N2O+ 1 247.0866 0.22
  265.0968 C14H11N5O+ 1 265.0958 3.89
  276.1245 C16H14N5+ 2 276.1244 0.6
  378.1354 C23H16N5O+ 1 378.1349 1.28
  379.1416 C23H17N5O+ 1 379.1428 -2.94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0494 1930723.1 174
  58.0651 4466842.5 403
  70.0651 4031428.5 364
  72.0809 421431.6 38
  83.0605 265573.3 24
  84.0683 503766.9 45
  90.0464 1508922.4 136
  91.0544 1362221.4 123
  97.076 747506.1 67
  99.0916 1869261.2 169
  104.0494 1171094 105
  118.0412 1365078.4 123
  119.0494 2045912.2 184
  121.0761 566015.1 51
  131.0491 664143.5 60
  131.0606 3335066.5 301
  193.0886 504009.5 45
  194.0965 3215908.2 290
  202.0777 4203908 380
  206.0837 1638934.9 148
  220.0761 546712.5 49
  221.1074 568913.4 51
  222.0913 6611014.5 597
  223.1002 1736217.1 156
  238.1101 1755350.6 158
  247.0866 9727420 879
  265.0968 2096358.2 189
  276.1245 371396.4 33
  378.1354 11048264 999
  379.1416 1016677.9 91
//
