ACCESSION: MSBNK-Eawag-EQ363356
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05fs-0930000000-9319811c561fd5cc8f2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  65.0145 C3HN2- 1 65.0145 -0.02
  76.0192 C5H2N- 1 76.0193 -1.09
  79.0303 C4H3N2- 1 79.0302 2.13
  102.0349 C7H4N- 1 102.0349 0.07
  103.0301 C6H3N2- 1 103.0302 -0.5
  116.0504 C8H6N- 1 116.0506 -1.83
  117.0459 C7H5N2- 1 117.0458 0.67
  128.0378 C8H4N2- 1 128.038 -1.38
  129.046 C8H5N2- 1 129.0458 1.46
  142.0409 C8H4N3- 1 142.0411 -0.92
  143.0488 C8H5N3- 1 143.0489 -0.46
  143.0613 C9H7N2- 1 143.0615 -1.27
  144.0567 C8H6N3- 1 144.0567 -0.14
  145.0645 C8H7N3- 1 145.0645 -0.45
  146.0723 C8H8N3- 1 146.0724 -0.35
  147.0563 C8H7N2O- 1 147.0564 -0.79
  155.0487 C9H5N3- 1 155.0489 -1.07
  157.0407 C9H5N2O- 1 157.0407 -0.17
  158.0359 C8H4N3O- 1 158.036 -0.35
  169.0519 C9H5N4- 1 169.052 -0.65
  170.0724 C10H8N3- 1 170.0724 0
  171.0446 C9H5N3O- 1 171.0438 4.56
  171.0564 C10H7N2O- 1 171.0564 -0.1
  171.0674 C9H7N4- 1 171.0676 -1.28
  172.0516 C9H6N3O- 1 172.0516 0.03
  182.0356 C10H4N3O- 1 182.036 -1.95
  182.0719 C11H8N3- 1 182.0724 -2.59
  196.0515 C11H6N3O- 1 196.0516 -0.49
  198.0674 C11H8N3O- 1 198.0673 0.33
  209.0833 C12H9N4- 1 209.0833 0.19
  222.0921 C15H12NO- 2 222.0924 -1.75
  232.0758 C14H8N4- 2 232.0754 1.4
  234.0674 C14H8N3O- 1 234.0673 0.4
  237.1032 C15H13N2O- 1 237.1033 -0.62
  248.0825 C15H10N3O- 2 248.0829 -1.59
  257.082 C16H9N4- 1 257.0833 -4.86
  258.0908 C16H10N4- 1 258.0911 -1.22
  259.0859 C15H9N5- 1 259.0863 -1.87
  259.0979 C16H11N4- 1 259.0989 -4.09
  260.0941 C15H10N5- 1 260.0942 -0.26
  264.1144 C16H14N3O- 1 264.1142 0.58
  272.0936 C16H10N5- 1 272.0942 -2.02
  274.1098 C16H12N5- 2 274.1098 0.11
  275.0942 C16H11N4O- 1 275.0938 1.18
  285.078 C17H9N4O- 2 285.0782 -0.79
  302.105 C17H12N5O- 1 302.1047 0.75
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0036 456.3 18
  65.0145 5872.5 233
  76.0192 1676.4 66
  79.0303 353.9 14
  102.0349 412.5 16
  103.0301 764.7 30
  116.0504 797.7 31
  117.0459 791.4 31
  128.0378 1859.8 73
  129.046 3292.1 130
  142.0409 1300 51
  143.0488 2618 104
  143.0613 2693.5 107
  144.0567 4062.5 161
  145.0645 8165.7 324
  146.0723 2776 110
  147.0563 1477 58
  155.0487 1759 69
  157.0407 6655.5 264
  158.0359 9521.4 378
  169.0519 2601.8 103
  170.0724 444.7 17
  171.0446 3443.6 136
  171.0564 16947 673
  171.0674 3448.8 137
  172.0516 25133.3 999
  182.0356 1926.8 76
  182.0719 807.4 32
  196.0515 1687 67
  198.0674 14431.2 573
  209.0833 6227.9 247
  222.0921 506.3 20
  232.0758 774.7 30
  234.0674 5980 237
  237.1032 3266.6 129
  248.0825 1893.9 75
  257.082 380 15
  258.0908 1528.4 60
  259.0859 2301 91
  259.0979 862.6 34
  260.0941 2789 110
  264.1144 6957.2 276
  272.0936 463.5 18
  274.1098 2415.3 96
  275.0942 4141.3 164
  285.078 1397.2 55
  302.105 2507.4 99
//