ACCESSION: MSBNK-Eawag-EQ01101054
RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-000t-0619100000-39cf1263658c2a6394ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0457 C6H5N2- 1 105.0458 -1.3
  115.0302 C7H3N2- 1 115.0302 0.13
  119.0613 C7H7N2- 1 119.0615 -1.25
  131.0378 C8H5NO- 1 131.0377 1.31
  133.0406 C7H5N2O- 1 133.0407 -1.19
  134.0482 C7H6N2O- 1 134.0486 -2.43
  166.066 C12H8N- 1 166.0662 -1.52
  167.0736 C12H9N- 1 167.074 -2.76
  190.0506 C10H8NO3- 2 190.051 -2.12
  191.0738 C14H9N- 1 191.074 -1.36
  192.082 C14H10N- 1 192.0819 0.57
  214.0381 C11H6N2O3- 2 214.0384 -1.49
  215.0461 C11H7N2O3- 1 215.0462 -0.69
  223.0635 C14H9NO2- 2 223.0639 -1.55
  246.1484 C13H18N4O- 1 246.1486 -0.98
  250.0871 C16H12NO2- 2 250.0874 -1.07
  265.0615 C13H7N5O2- 2 265.0605 3.83
  324.1249 C20H14N5- 2 324.1255 -1.77
  336.1137 C22H14N3O- 1 336.1142 -1.55
  338.1296 C22H16N3O- 2 338.1299 -0.9
  339.1373 C22H17N3O- 1 339.1377 -1.12
  340.146 C22H18N3O- 2 340.1455 1.26
  351.1014 C22H13N3O2- 2 351.1013 0.1
  352.1094 C22H14N3O2- 2 352.1092 0.75
  396.1348 C24H18N3O3- 2 396.1354 -1.47
  397.1435 C24H19N3O3- 2 397.1432 0.66
  410.1141 C24H16N3O4- 1 410.1146 -1.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.0457 822570.5 65
  115.0302 158917 12
  119.0613 1773089.2 141
  131.0378 135366.2 10
  133.0406 10228171 817
  134.0482 184701.9 14
  166.066 167517.2 13
  167.0736 309715.7 24
  190.0506 157099.6 12
  191.0738 560487.9 44
  192.082 460696.6 36
  214.0381 192089.8 15
  215.0461 174566.9 13
  223.0635 748724.4 59
  246.1484 1091944.4 87
  250.0871 1816476.8 145
  265.0615 656864.9 52
  324.1249 253887.6 20
  336.1137 1069631.4 85
  338.1296 4530556.5 362
  339.1373 1228156 98
  340.146 355622.2 28
  351.1014 1136052.9 90
  352.1094 234570.8 18
  396.1348 12497928 999
  397.1435 469406.4 37
  410.1141 2786671.2 222
//
