ACCESSION: MSBNK-Eawag-EQ01101055
RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11010
CH$NAME: Nintedanib
CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C31H33N5O4
CH$EXACT_MASS: 539.2532545
CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O
CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
CH$LINK: CHEBI 85164
CH$LINK: PUBCHEM CID:135423438
CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565
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, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min
MS$FOCUSED_ION: BASE_PEAK 538.2455
MS$FOCUSED_ION: PRECURSOR_M/Z 538.246
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33
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: splash10-00m0-0903000000-83e790d078038643622f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0457 C6H5N2- 1 105.0458 -1.15
  115.0301 C7H3N2- 1 115.0302 -0.47
  117.0457 C7H5N2- 1 117.0458 -0.77
  119.0613 C7H7N2- 1 119.0615 -1.44
  121.0168 C6H3NO2- 1 121.0169 -1.14
  131.0375 C8H5NO- 1 131.0377 -1.14
  132.045 C8H6NO- 1 132.0455 -3.32
  133.0406 C7H5N2O- 1 133.0407 -0.85
  134.0485 C7H6N2O- 1 134.0486 -0.49
  167.0738 C12H9N- 1 167.074 -1.3
  190.0511 C10H8NO3- 1 190.051 0.61
  190.0663 C14H8N- 1 190.0662 0.55
  191.0739 C14H9N- 1 191.074 -0.88
  192.0818 C14H10N- 1 192.0819 -0.39
  194.0605 C11H6N4- 2 194.0598 3.38
  210.0565 C13H8NO2- 1 210.0561 1.92
  214.0381 C11H6N2O3- 2 214.0384 -1.42
  215.0458 C11H7N2O3- 2 215.0462 -2.1
  223.0638 C14H9NO2- 1 223.0639 -0.46
  250.0873 C16H12NO2- 1 250.0874 -0.27
  310.1103 C19H12N5- 2 310.1098 1.49
  336.1141 C22H14N3O- 2 336.1142 -0.46
  337.1227 C22H15N3O- 2 337.1221 1.94
  338.1297 C22H16N3O- 2 338.1299 -0.63
  351.1007 C22H13N3O2- 1 351.1013 -1.9
  396.1347 C24H18N3O3- 1 396.1354 -1.62
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105.0457 1798962 257
  115.0301 831372.6 118
  117.0457 671633.1 96
  119.0613 5655838 808
  121.0168 116212.3 16
  131.0375 325371.7 46
  132.045 253348.6 36
  133.0406 6987357 999
  134.0485 301955.6 43
  167.0738 331419.9 47
  190.0511 104181.2 14
  190.0663 483605.6 69
  191.0739 939278.2 134
  192.0818 1132101.8 161
  194.0605 208054 29
  210.0565 115754.8 16
  214.0381 206052 29
  215.0458 175697.9 25
  223.0638 511753.8 73
  250.0873 949084.4 135
  310.1103 589189 84
  336.1141 2128572 304
  337.1227 181413.8 25
  338.1297 2097439 299
  351.1007 523460.8 74
  396.1347 2155592.5 308
//
