ACCESSION: MSBNK-Eawag-EQ00363303
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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$SPLASH: splash10-0006-2149000000-f3d42f9b08ae6b6bbde3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.02
  58.0651 C3H8N+ 1 58.0651 -0.46
  70.0651 C4H8N+ 1 70.0651 -1.06
  97.076 C5H9N2+ 1 97.076 -0.4
  98.0838 C5H10N2+ 1 98.0838 -0.46
  99.0917 C5H11N2+ 1 99.0917 -0.13
  100.0995 C5H12N2+ 1 100.0995 -0.2
  111.0917 C6H11N2+ 1 111.0917 0
  119.049 C8H7O+ 1 119.0491 -0.91
  121.076 C7H9N2+ 1 121.076 -0.24
  131.0603 C8H7N2+ 1 131.0604 -0.81
  174.0909 C11H12NO+ 2 174.0913 -2.8
  189.1386 C12H17N2+ 1 189.1386 -0.06
  202.0777 C16H10+ 1 202.0777 -0.16
  217.1333 C13H17N2O+ 1 217.1335 -0.94
  221.1078 C15H13N2+ 1 221.1073 2.16
  222.0912 C15H12NO+ 1 222.0913 -0.42
  247.0862 C16H11N2O+ 2 247.0866 -1.7
  264.1133 C16H14N3O+ 1 264.1131 0.46
  265.097 C14H11N5O+ 1 265.0958 4.46
  290.129 C18H16N3O+ 1 290.1288 0.67
  377.1402 C24H17N4O+ 1 377.1397 1.46
  379.1428 C23H17N5O+ 1 379.1428 0.12
  394.1664 C24H20N5O+ 1 394.1662 0.42
  476.2556 C29H30N7+ 1 476.2557 -0.29
  494.2659 C29H32N7O+ 1 494.2663 -0.79
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0495 1189998.8 21
  58.0651 2691320.2 48
  70.0651 2989468 54
  97.076 1396369.5 25
  98.0838 2281748.5 41
  99.0917 8227721.5 149
  100.0995 1185653.2 21
  111.0917 1613940.2 29
  119.049 2172028.8 39
  121.076 563033.2 10
  131.0603 1355942.9 24
  174.0909 585447.6 10
  189.1386 1566170.4 28
  202.0777 4759553.5 86
  217.1333 5073344.5 92
  221.1078 1516648.5 27
  222.0912 8555227 155
  247.0862 2064740.6 37
  264.1133 3899958.2 70
  265.097 3353757 60
  290.129 2792135.5 50
  377.1402 2205774.2 40
  379.1428 6053544.5 109
  394.1664 55039756 999
  476.2556 1142159.5 20
  494.2659 802507.8 14
//