ACCESSION: MSBNK-Eawag-EQ363352
RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-0000900000-dd386ae17930da36c11f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  172.0515 C9H6N3O- 1 172.0516 -0.55
  259.0986 C16H11N4- 1 259.0989 -1.16
  264.1141 C16H14N3O- 2 264.1142 -0.7
  276.1253 C16H14N5- 1 276.1255 -0.76
  302.1046 C17H12N5O- 1 302.1047 -0.34
  388.2147 C23H26N5O- 1 388.2143 1.07
  393.1593 C24H19N5O- 1 393.1595 -0.45
  421.1772 C25H21N6O- 1 421.1782 -2.48
  425.1495 C22H17N8O2- 1 425.148 3.54
  465.2389 C28H29N6O- 1 465.2408 -4.24
  492.2518 C29H30N7O- 1 492.2517 0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  172.0515 3507.3 1
  259.0986 3336.7 1
  264.1141 11723.4 5
  276.1253 3412 1
  302.1046 51922.7 23
  388.2147 4373.6 2
  393.1593 37665.2 17
  421.1772 4176.3 1
  425.1495 11030.5 5
  465.2389 2868.6 1
  492.2518 2176235.2 999
//