ACCESSION: MSBNK-Eawag-EQ01101053
RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-01p2-0139330000-276ac14b4e35aabe5cb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0615 C7H7N2- 1 119.0615 0.04
  133.0406 C7H5N2O- 1 133.0407 -0.85
  190.0509 C10H8NO3- 1 190.051 -0.11
  191.0737 C14H9N- 1 191.074 -1.92
  215.0464 C11H7N2O3- 1 215.0462 0.66
  246.1483 C13H18N4O- 1 246.1486 -1.35
  250.0872 C16H12NO2- 2 250.0874 -0.76
  261.1718 C14H21N4O- 1 261.1721 -1.19
  324.1266 C20H14N5- 2 324.1255 3.41
  338.1296 C22H16N3O- 2 338.1299 -0.9
  339.1373 C22H17N3O- 1 339.1377 -1.21
  340.1451 C22H18N3O- 1 340.1455 -1.34
  396.1349 C24H18N3O3- 2 396.1354 -1.16
  397.1427 C24H19N3O3- 2 397.1432 -1.19
  410.1142 C24H16N3O4- 1 410.1146 -0.94
  538.2453 C31H32N5O4- 1 538.246 -1.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  119.0615 84206.1 12
  133.0406 2513322.2 379
  190.0509 246973.3 37
  191.0737 154215.6 23
  215.0464 93013 14
  246.1483 2306825.2 347
  250.0872 1989202.2 299
  261.1718 2181800 329
  324.1266 351102.8 52
  338.1296 1283357.5 193
  339.1373 3095596.8 466
  340.1451 175178.5 26
  396.1349 6170913 930
  397.1427 4639007.5 699
  410.1142 6229230 939
  538.2453 6624750.5 999
//
