ACCESSION: MSBNK-Eawag-EQ01101056
RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-014i-0900000000-024b9c6d59a2be8a1a74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0348 C6H4N- 1 90.0349 -1.39
  91.0427 C6H5N- 1 91.0427 -0.88
  92.0503 C6H6N- 1 92.0506 -2.98
  104.0376 C6H4N2- 1 104.038 -4.02
  105.0457 C6H5N2- 1 105.0458 -1.3
  115.0301 C7H3N2- 1 115.0302 -0.4
  117.0457 C7H5N2- 1 117.0458 -0.64
  119.0613 C7H7N2- 1 119.0615 -1.57
  131.0375 C8H5NO- 1 131.0377 -0.9
  133.0406 C7H5N2O- 1 133.0407 -1.08
  157.0405 C9H5N2O- 1 157.0407 -1.78
  166.0659 C12H8N- 1 166.0662 -2.16
  167.0737 C12H9N- 1 167.074 -1.94
  190.066 C14H8N- 1 190.0662 -0.98
  191.0742 C14H9N- 1 191.074 0.56
  192.0818 C14H10N- 1 192.0819 -0.63
  215.046 C11H7N2O3- 1 215.0462 -1.04
  310.1086 C19H12N5- 3 310.1098 -3.92
  336.1142 C22H14N3O- 2 336.1142 -0.1
  338.1287 C22H16N3O- 2 338.1299 -3.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.0348 145301.1 27
  91.0427 69649.9 13
  92.0503 94227.4 17
  104.0376 160694.3 30
  105.0457 1879295.2 358
  115.0301 845147.8 161
  117.0457 1934557.5 369
  119.0613 5237382 999
  131.0375 304560.1 58
  133.0406 3221307.2 614
  157.0405 178287.3 34
  166.0659 163567.8 31
  167.0737 308380.8 58
  190.066 1456187.8 277
  191.0742 542236.9 103
  192.0818 1722605.6 328
  215.046 132632.3 25
  310.1086 266111.3 50
  336.1142 755266.7 144
  338.1287 380245.7 72
//
