ACCESSION: MSBNK-Eawag-EQ01108653
RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11086
CH$NAME: Zafirlukast
CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C31H33N3O6S
CH$EXACT_MASS: 575.2090068
CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
CH$LINK: CAS 107753-78-6
CH$LINK: CHEBI 10100
CH$LINK: KEGG D00411
CH$LINK: PUBCHEM CID:5717
CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5515
AC$INSTRUMENT: Q Exactive Plus
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 50-605
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, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min
MS$FOCUSED_ION: BASE_PEAK 574.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28
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: splash10-06si-1300900000-f42feca77a8eaf44b786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.49
  79.9811 H2NO2S- 1 79.9812 -0.73
  83.0503 C5H7O- 1 83.0502 0.34
  107.0503 C7H7O- 1 107.0502 0.67
  155.0172 C7H7O2S- 1 155.0172 -0.27
  170.0281 C7H8NO2S- 1 170.0281 -0.17
  171.012 C7H7O3S- 2 171.0121 -0.74
  235.0878 C15H11N2O- 2 235.0877 0.51
  260.0825 C16H10N3O- 2 260.0829 -1.62
  279.0774 C16H11N2O3- 2 279.0775 -0.56
  292.1092 C17H14N3O2- 3 292.1092 0.25
  339.1498 C23H19N2O- 2 339.1503 -1.35
  368.1408 C17H24N2O5S- 3 368.1411 -0.91
  414.092 C23H16N3O3S- 3 414.0918 0.43
  432.1024 C23H18N3O4S- 4 432.1024 0.2
  440.0726 C24H14N3O4S- 2 440.0711 3.51
  444.1386 C25H22N3O3S- 3 444.1387 -0.23
  447.1257 C24H21N3O4S- 3 447.1258 -0.29
  458.0818 C24H16N3O5S- 3 458.0816 0.5
  462.1495 C25H24N3O4S- 3 462.1493 0.38
  488.1286 C26H22N3O5S- 3 488.1286 0.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.9624 1042627.6 265
  79.9811 85014.7 21
  83.0503 49176.8 12
  107.0503 2580932.2 657
  155.0172 227113 57
  170.0281 850573.6 216
  171.012 62663.1 15
  235.0878 88464.1 22
  260.0825 61241.9 15
  279.0774 70687.8 18
  292.1092 669984.4 170
  339.1498 189845.1 48
  368.1408 101314.6 25
  414.092 280430.5 71
  432.1024 3922334.8 999
  440.0726 41595.8 10
  444.1386 466197.3 118
  447.1257 481524.9 122
  458.0818 652249.1 166
  462.1495 2131122.2 542
  488.1286 695197.8 177
//
