ACCESSION: MSBNK-Eawag-EQ01101057
RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-014l-0900000000-5736c09c29e6394e61c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0506 C6H6N- 1 92.0506 0.67
  104.0381 C6H4N2- 1 104.038 0.6
  105.0457 C6H5N2- 1 105.0458 -1.51
  115.0302 C7H3N2- 1 115.0302 0.39
  117.0458 C7H5N2- 1 117.0458 -0.38
  119.0614 C7H7N2- 1 119.0615 -0.86
  133.0407 C7H5N2O- 1 133.0407 -0.62
  156.0327 C9H4N2O- 1 156.0329 -1.16
  190.0662 C14H8N- 1 190.0662 -0.18
  192.0817 C14H10N- 1 192.0819 -0.71
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.0506 191282.8 109
  104.0381 201820.3 115
  105.0457 500113.8 287
  115.0302 492479.7 282
  117.0458 1574585.6 904
  119.0614 1264706.6 726
  133.0407 399921.8 229
  156.0327 199449.7 114
  190.0662 1739521.5 999
  192.0817 616850.8 354
//
