MSBNK-CASMI_2016-SM852103.txt

ACCESSION: MSBNK-CASMI_2016-SM852103
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8521
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: CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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 220127-57-1
CH$LINK: KEGG D08066
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.777 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.6365
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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-3379600000-f122458b106bcf2c8b8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.39
  58.0653 C3H8N+ 1 58.0651 2.69
  70.0652 C4H8N+ 1 70.0651 0.94
  72.0808 C4H10N+ 1 72.0808 0.34
  78.0338 C5H4N+ 1 78.0338 0.26
  80.0495 C5H6N+ 1 80.0495 -0.28
  82.0651 C5H8N+ 1 82.0651 -0.22
  83.0604 C4H7N2+ 1 83.0604 -0.15
  84.0682 C4H8N2+ 1 84.0682 -0.02
  90.0464 C7H6+ 1 90.0464 -0.32
  91.0542 C7H7+ 1 91.0542 0.16
  94.0652 C6H8N+ 1 94.0651 0.47
  95.0492 C6H7O+ 1 95.0491 0.68
  97.076 C5H9N2+ 1 97.076 -0.08
  98.0838 C5H10N2+ 1 98.0838 -0.08
  99.0917 C5H11N2+ 1 99.0917 -0.01
  100.0995 C5H12N2+ 1 100.0995 -0.39
  101.1073 C5H13N2+ 1 101.1073 -0.09
  104.0495 C7H6N+ 1 104.0495 0
  105.0335 C7H5O+ 1 105.0335 -0.24
  105.0447 C6H5N2+ 1 105.0447 -0.12
  109.076 C6H9N2+ 1 109.076 -0.3
  111.0917 C6H11N2+ 1 111.0917 -0.01
  112.0996 C6H12N2+ 1 112.0995 0.48
  115.0541 C9H7+ 1 115.0542 -0.72
  117.0573 C8H7N+ 1 117.0573 0.24
  118.0413 C8H6O+ 1 118.0413 0.03
  119.0491 C8H7O+ 1 119.0491 -0.16
  121.076 C7H9N2+ 1 121.076 -0.04
  131.0495 C9H7O+ 1 131.0491 2.41
  131.0604 C8H7N2+ 1 131.0604 -0.06
  132.0444 C8H6NO+ 1 132.0444 -0.14
  132.0682 C8H8N2+ 1 132.0682 -0.19
  132.0806 C9H10N+ 1 132.0808 -1.01
  135.0916 C8H11N2+ 1 135.0917 -0.67
  146.0712 C8H8N3+ 1 146.0713 -0.46
  146.0964 C10H12N+ 1 146.0964 -0.18
  158.0602 C10H8NO+ 1 158.06 0.89
  158.0715 C9H8N3+ 1 158.0713 1.16
  160.0755 C10H10NO+ 1 160.0757 -1.27
  162.0911 C10H12NO+ 1 162.0913 -1.58
  167.0851 C13H11+ 1 167.0855 -2.51
  173.0823 C9H9N4+ 1 173.0822 0.77
  174.0662 C9H8N3O+ 1 174.0662 -0.14
  174.0912 C11H12NO+ 1 174.0913 -0.62
  174.1149 C11H14N2+ 1 174.1151 -1.17
  179.0855 C14H11+ 1 179.0855 0.02
  185.0823 C10H9N4+ 1 185.0822 0.61
  189.1387 C12H17N2+ 1 189.1386 0.16
  194.0965 C14H12N+ 1 194.0964 0.47
  195.1045 C14H13N+ 1 195.1043 1.11
  196.0992 C13H12N2+ 1 196.0995 -1.5
  204.0809 C15H10N+ 1 204.0808 0.65
  206.084 C14H10N2+ 1 206.0838 0.78
  207.0678 C14H9NO+ 1 207.0679 -0.43
  210.0915 C14H12NO+ 1 210.0913 0.59
  210.1153 C14H14N2+ 1 210.1151 0.71
  217.1336 C13H17N2O+ 1 217.1335 0.26
  219.0917 C15H11N2+ 1 219.0917 -0.09
  220.0755 C15H10NO+ 1 220.0757 -0.94
  220.0997 C15H12N2+ 1 220.0995 1.11
  221.1074 C15H13N2+ 1 221.1073 0.24
  222.0913 C15H12NO+ 1 222.0913 -0.06
  223.0991 C15H13NO+ 1 223.0992 -0.31
  224.0949 C14H12N2O+ 1 224.0944 2.11
  232.0632 C15H8N2O+ 1 232.0631 0.58
  237.1022 C15H13N2O+ 1 237.1022 -0.28
  237.1265 C15H15N3+ 2 237.126 1.95
  238.1101 C15H14N2O+ 1 238.1101 0.32
  239.1177 C15H15N2O+ 2 239.1179 -0.8
  246.1024 C16H12N3+ 1 246.1026 -0.52
  247.0866 C16H11N2O+ 1 247.0866 0.21
  248.0944 C16H12N2O+ 1 248.0944 0.11
  249.0896 C15H11N3O+ 1 249.0897 -0.17
  249.1023 C16H13N2O+ 1 249.1022 0.25
  259.0983 C16H11N4+ 2 259.0978 1.67
  260.1054 C16H12N4+ 1 260.1056 -0.83
  261.1008 C15H11N5+ 1 261.1009 -0.39
  261.1136 C16H13N4+ 2 261.1135 0.3
  262.1338 C17H16N3+ 1 262.1339 -0.21
  263.1056 C16H13N3O+ 1 263.1053 0.94
  263.1179 C17H15N2O+ 2 263.1179 -0.11
  264.1132 C16H14N3O+ 1 264.1131 0.09
  265.0972 C16H13N2O2+ 1 265.0972 0.31
  272.1183 C18H14N3+ 2 272.1182 0.33
  273.1023 C18H13N2O+ 1 273.1022 0.09
  274.0972 C17H12N3O+ 2 274.0975 -0.94
  275.1052 C17H13N3O+ 2 275.1053 -0.42
  276.1247 C16H14N5+ 2 276.1244 1.2
  277.1074 C14H11N7+ 2 277.107 1.4
  288.1123 C16H12N6+ 2 288.1118 1.9
  290.1289 C18H16N3O+ 2 290.1288 0.35
  348.1366 C23H16N4+ 2 348.1369 -1.09
  349.1452 C23H17N4+ 2 349.1448 1.24
  350.1292 C23H16N3O+ 1 350.1288 1.22
  351.1265 C24H17NO2+ 1 351.1254 3.11
  351.162 C25H21NO+ 2 351.1618 0.65
  361.1327 C23H15N5+ 2 361.1322 1.35
  363.1247 C23H15N4O+ 1 363.124 1.88
  364.1198 C22H14N5O+ 1 364.1193 1.52
  364.1564 C25H20N2O+ 2 364.157 -1.77
  365.1632 C23H19N5+ 2 365.1635 -0.88
  366.1713 C23H20N5+ 2 366.1713 0.01
  367.1554 C23H19N4O+ 2 367.1553 0.16
  374.1408 C26H18N2O+ 2 374.1414 -1.46
  375.1467 C24H17N5+ 1 375.1478 -3.03
  376.1559 C24H18N5+ 2 376.1557 0.68
  377.1398 C24H17N4O+ 2 377.1397 0.26
  378.135 C23H16N5O+ 1 378.1349 0.23
  379.1428 C23H17N5O+ 1 379.1428 0.04
  393.1585 C24H19N5O+ 1 393.1584 0.25
  394.1664 C24H20N5O+ 1 394.1662 0.45
  396.1814 C24H22N5O+ 1 396.1819 -1.22
  397.1882 C24H23N5O+ 1 397.1897 -3.71
  476.2567 C29H30N7+ 1 476.2557 2.1
  494.2665 C29H32N7O+ 1 494.2663 0.39
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  56.0497 540922.4 29
  58.0653 1124831.2 62
  70.0652 1538004.2 85
  72.0808 186801.4 10
  78.0338 27272.5 1
  80.0495 31752.1 1
  82.0651 23969.2 1
  83.0604 101009.4 5
  84.0682 260391.7 14
  90.0464 57149.8 3
  91.0542 231492.9 12
  94.0652 21193.6 1
  95.0492 19642.7 1
  97.076 714515.2 39
  98.0838 1026691.6 56
  99.0917 2949192.8 163
  100.0995 262801.8 14
  101.1073 34235 1
  104.0495 227599.9 12
  105.0335 203631.4 11
  105.0447 172039.2 9
  109.076 169309.2 9
  111.0917 783105.7 43
  112.0996 180442 9
  115.0541 18665.7 1
  117.0573 18551 1
  118.0413 215762.8 11
  119.0491 1171808.2 64
  121.076 313587.5 17
  131.0495 126168.9 6
  131.0604 1108178.9 61
  132.0444 102199.3 5
  132.0682 299323.4 16
  132.0806 58122.4 3
  135.0916 115308.9 6
  146.0712 36546.8 2
  146.0964 27785.2 1
  158.0602 219387.7 12
  158.0715 28956.7 1
  160.0755 117435.7 6
  162.0911 30264.5 1
  167.0851 21585.4 1
  173.0823 130261 7
  174.0662 72642.3 4
  174.0912 233692.3 12
  174.1149 20449.3 1
  179.0855 72914.4 4
  185.0823 85138.4 4
  189.1387 765123.1 42
  194.0965 605958.6 33
  195.1045 57470.3 3
  196.0992 24803.2 1
  204.0809 130085.2 7
  206.084 412856.2 22
  207.0678 89378.4 4
  210.0915 20150.6 1
  210.1153 24455.6 1
  217.1336 2995585.8 166
  219.0917 165845.4 9
  220.0755 71060.9 3
  220.0997 65901.1 3
  221.1074 697535.1 38
  222.0913 4207845 233
  223.0991 820831.9 45
  224.0949 32772.6 1
  232.0632 28121.9 1
  237.1022 83933.1 4
  237.1265 22986.3 1
  238.1101 698320.1 38
  239.1177 33933.9 1
  246.1024 25221.9 1
  247.0866 2527518.5 140
  248.0944 67685.8 3
  249.0896 70679.3 3
  249.1023 89542.3 4
  259.0983 126238 6
  260.1054 73924.3 4
  261.1008 35191.9 1
  261.1136 86170 4
  262.1338 26623.6 1
  263.1056 25569.8 1
  263.1179 269252.2 14
  264.1132 1842332.9 102
  265.0972 1256361 69
  272.1183 28531.4 1
  273.1023 71013.9 3
  274.0972 238411.1 13
  275.1052 37283.4 2
  276.1247 103384.6 5
  277.1074 22894 1
  288.1123 25452.2 1
  290.1289 874975.6 48
  348.1366 19567.2 1
  349.1452 81262 4
  350.1292 97241 5
  351.1265 254364.2 14
  351.162 451540.9 25
  361.1327 131330.6 7
  363.1247 35755.8 1
  364.1198 38344.4 2
  364.1564 80613.2 4
  365.1632 31247.2 1
  366.1713 420694.8 23
  367.1554 33072.8 1
  374.1408 27025.6 1
  375.1467 19512.5 1
  376.1559 554255.3 30
  377.1398 730750.3 40
  378.135 2587342.2 143
  379.1428 1602254.4 88
  393.1585 22788.9 1
  394.1664 16375561 907
  396.1814 69370.1 3
  397.1882 28618.9 1
  476.2567 387313.7 21
  494.2665 18027274 999
//