ACCESSION: MSBNK-Eawag-EQ363353
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₁N₇O
CH$EXACT_MASS: 493.25901
CH$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: PUBCHEM CID:5291
CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5101
CH$LINK: COMPTOX DTXSID3037125

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 171.0666
MS$FOCUSED_ION: PRECURSOR_M/Z 492.2517
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 1.9.6

PK$SPLASH: splash10-0f6x-0159500000-576f293e026deaa1ec7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.49
  142.0411 C8H4N3- 1 142.0411 0.28
  144.0567 C8H6N3- 1 144.0567 0.06
  147.0564 C8H7N2O- 1 147.0564 -0.04
  155.0495 C9H5N3- 1 155.0489 3.64
  157.0405 C9H5N2O- 1 157.0407 -1.57
  169.0519 C9H5N4- 1 169.052 -0.35
  171.0563 C10H7N2O- 1 171.0564 -0.27
  171.0676 C9H7N4- 1 171.0676 0.06
  171.0801 C10H9N3- 1 171.0802 -0.74
  172.0517 C9H6N3O- 1 172.0516 0.14
  195.0674 C11H7N4- 1 195.0676 -0.97
  198.0673 C11H8N3O- 1 198.0673 -0.08
  207.0801 C13H9N3- 1 207.0802 -0.37
  234.0673 C14H8N3O- 1 234.0673 0.02
  235.1001 C14H11N4- 2 235.0989 4.98
  237.1034 C15H13N2O- 1 237.1033 0.06
  238.1116 C15H14N2O- 1 238.1112 1.71
  247.0985 C15H11N4- 1 247.0989 -1.74
  248.1071 C15H12N4- 2 248.1067 1.27
  249.1031 C16H13N2O- 2 249.1033 -0.87
  259.0987 C16H11N4- 1 259.0989 -0.69
  260.0941 C15H10N5- 1 260.0942 -0.26
  263.1063 C16H13N3O- 2 263.1064 -0.42
  264.1142 C16H14N3O- 2 264.1142 -0.1
  274.1099 C16H12N5- 2 274.1098 0.33
  275.0938 C16H11N4O- 2 275.0938 -0.05
  275.1178 C16H13N5- 2 275.1176 0.39
  276.1254 C16H14N5- 1 276.1255 -0.43
  277.1087 C16H13N4O- 2 277.1095 -2.9
  285.078 C17H9N4O- 2 285.0782 -0.68
  288.1151 C18H14N3O- 1 288.1142 3
  289.1221 C18H15N3O- 2 289.1221 -0.04
  302.1048 C17H12N5O- 1 302.1047 0.15
  314.1173 C19H14N4O- 2 314.1173 -0.16
  315.125 C19H15N4O- 2 315.1251 -0.3
  335.1881 C20H23N4O- 1 335.1877 1
  350.1533 C23H18N4- 2 350.1537 -1.13
  362.1999 C21H24N5O- 1 362.1986 3.58
  365.1408 C23H17N4O- 2 365.1408 0.01
  374.1416 C24H16N5- 2 374.1411 1.34
  377.1407 C24H17N4O- 2 377.1408 -0.15
  378.136 C23H16N5O- 1 378.136 -0.09
  388.2143 C23H26N5O- 1 388.2143 -0.01
  392.1517 C24H18N5O- 1 392.1517 -0.04
  393.1594 C24H19N5O- 1 393.1595 -0.15
  394.1671 C24H20N5O- 1 394.1673 -0.64
  419.1613 C25H19N6O- 1 419.1626 -3.06
  421.1782 C25H21N6O- 1 421.1782 -0.01
  425.1494 C22H17N8O2- 1 425.148 3.19
  465.2409 C28H29N6O- 1 465.2408 0.08
  492.2517 C29H30N7O- 1 492.2517 -0.05
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.0145 1001.9 2
  142.0411 912.9 2
  144.0567 727.2 1
  147.0564 9964.5 24
  155.0495 534.3 1
  157.0405 2151.2 5
  169.0519 31567.5 78
  171.0563 2906.8 7
  171.0676 5240 13
  171.0801 4924.2 12
  172.0517 26558.8 66
  195.0674 798 1
  198.0673 36715.3 91
  207.0801 790.6 1
  234.0673 3313.8 8
  235.1001 600.9 1
  237.1034 1065.7 2
  238.1116 594.7 1
  247.0985 579.2 1
  248.1071 3897.4 9
  249.1031 2734.1 6
  259.0987 34870.5 86
  260.0941 2791.5 6
  263.1063 4309.3 10
  264.1142 319398.4 793
  274.1099 4792.8 11
  275.0938 25695.3 63
  275.1178 29374.4 73
  276.1254 34519.6 85
  277.1087 948.5 2
  285.078 5143.7 12
  288.1151 779.4 1
  289.1221 1963.3 4
  302.1048 401927.1 999
  314.1173 547.6 1
  315.125 986.6 2
  335.1881 4483.2 11
  350.1533 1573 3
  362.1999 854 2
  365.1408 2245.1 5
  374.1416 610.1 1
  377.1407 1741.9 4
  378.136 8988.8 22
  388.2143 23379.8 58
  392.1517 21345.6 53
  393.1594 284008.9 705
  394.1671 7071.8 17
  419.1613 864.1 2
  421.1782 22967.6 57
  425.1494 89310.1 221
  465.2409 13356.5 33
  492.2517 361921.5 899
//