ACCESSION: MSBNK-Eawag-EQ00363304
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-00ba-3294000000-b200473fd6d4d9cb1f96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.36
  58.0651 C3H8N+ 1 58.0651 -0.65
  70.0651 C4H8N+ 1 70.0651 -0.63
  72.0808 C4H10N+ 1 72.0808 0.63
  91.0544 C7H7+ 1 91.0542 1.68
  97.076 C5H9N2+ 1 97.076 -0.4
  98.0838 C5H10N2+ 1 98.0838 -0.3
  99.0916 C5H11N2+ 1 99.0917 -0.9
  104.0495 C7H6N+ 1 104.0495 0.49
  105.0334 C7H5O+ 1 105.0335 -0.4
  111.0915 C6H11N2+ 1 111.0917 -1.45
  118.0412 C8H6O+ 1 118.0413 -1.11
  119.0491 C8H7O+ 1 119.0491 -0.27
  121.0758 C7H9N2+ 1 121.076 -2.19
  131.0493 C9H7O+ 1 131.0491 1.42
  131.0603 C8H7N2+ 1 131.0604 -0.81
  132.0684 C8H8N2+ 1 132.0682 1.5
  173.0825 C9H9N4+ 1 173.0822 1.67
  194.0964 C14H12N+ 1 194.0964 -0.04
  202.0777 C16H10+ 1 202.0777 -0.16
  206.0835 C14H10N2+ 1 206.0838 -1.8
  219.0923 C15H11N2+ 1 219.0917 2.79
  221.1073 C15H13N2+ 1 221.1073 -0.25
  222.0912 C15H12NO+ 1 222.0913 -0.83
  223.0991 C15H13NO+ 1 223.0992 -0.48
  237.1025 C15H13N2O+ 1 237.1022 0.93
  238.1096 C15H14N2O+ 2 238.1101 -1.95
  247.0864 C16H11N2O+ 2 247.0866 -0.71
  259.0981 C18H13NO+ 2 259.0992 -3.93
  264.1131 C16H14N3O+ 2 264.1131 -0.24
  265.0967 C14H11N5O+ 1 265.0958 3.2
  276.1249 C16H14N5+ 2 276.1244 1.81
  290.1286 C18H16N3O+ 2 290.1288 -0.59
  349.1449 C23H17N4+ 2 349.1448 0.47
  366.1713 C25H22N2O+ 2 366.1727 -3.86
  376.1559 C24H18N5+ 2 376.1557 0.67
  378.135 C23H16N5O+ 1 378.1349 0.07
  379.1428 C23H17N5O+ 1 379.1428 0.2
  394.1661 C24H20N5O+ 1 394.1662 -0.43
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0495 1679441 144
  58.0651 4107558.5 353
  70.0651 4211678.5 362
  72.0808 513953.9 44
  91.0544 610835.5 52
  97.076 975781.1 84
  98.0838 1813799.2 156
  99.0916 4261520 367
  104.0495 484574.9 41
  105.0334 940486.9 81
  111.0915 880550.1 75
  118.0412 1174729.6 101
  119.0491 2681024.5 230
  121.0758 855160.9 73
  131.0493 242953.8 20
  131.0603 3313332 285
  132.0684 621891.6 53
  173.0825 349877.6 30
  194.0964 2463829.5 212
  202.0777 4496865 387
  206.0835 1222543.8 105
  219.0923 507909.5 43
  221.1073 1784622 153
  222.0912 11598787 999
  223.0991 3366382.5 289
  237.1025 304606.8 26
  238.1096 2251161.2 193
  247.0864 9160394 788
  259.0981 320111 27
  264.1131 5782379 498
  265.0967 3953812.2 340
  276.1249 553362.4 47
  290.1286 2604681 224
  349.1449 233758.6 20
  366.1713 2218020.8 191
  376.1559 2046887.9 176
  378.135 10368937 893
  379.1428 6080270 523
  394.1661 5431560 467
//
