ACCESSION: MSBNK-Eawag-EQ01108654
RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0c0r-2970600000-bce885b6a6512fd6fb41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.63
  63.9624 O2S- 1 63.9624 -0.67
  77.9656 NO2S- 1 77.9655 0.37
  78.9734 HNO2S- 1 78.9733 0.63
  79.9812 H2NO2S- 1 79.9812 0.51
  83.0504 C5H7O- 1 83.0502 1.35
  91.019 C6H3O- 1 91.0189 0.42
  91.0554 C7H7- 1 91.0553 0.82
  106.0662 C7H8N- 1 106.0662 -0.3
  107.0503 C7H7O- 1 107.0502 0.67
  131.0615 C8H7N2- 1 131.0615 -0.08
  145.0771 C9H9N2- 2 145.0771 -0.08
  155.0171 C7H7O2S- 1 155.0172 -0.66
  170.0281 C7H8NO2S- 1 170.0281 -0.08
  171.012 C7H7O3S- 2 171.0121 -0.56
  207.0926 C14H11N2- 2 207.0928 -0.93
  209.0721 C13H9N2O- 2 209.072 0.25
  233.0726 C15H9N2O- 2 233.072 2.33
  234.0799 C15H10N2O- 2 234.0799 -0.02
  235.0877 C15H11N2O- 2 235.0877 -0.13
  237.0669 C14H9N2O2- 2 237.067 -0.27
  250.1109 C10H20NO4S- 2 250.1119 -3.71
  260.0829 C16H10N3O- 2 260.0829 -0.32
  261.0671 C16H9N2O2- 2 261.067 0.59
  265.0624 C9H15NO6S- 2 265.0626 -0.57
  279.0773 C16H11N2O3- 2 279.0775 -0.67
  286.0626 C11H14N2O5S- 3 286.0629 -1.16
  292.1093 C17H14N3O2- 3 292.1092 0.45
  304.0726 C17H10N3O3- 2 304.0728 -0.64
  305.057 C17H9N2O4- 1 305.0568 0.84
  368.1412 C17H24N2O5S- 3 368.1411 0.08
  414.0919 C23H16N3O3S- 3 414.0918 0.36
  432.1026 C23H18N3O4S- 3 432.1024 0.49
  440.07 C24H14N3O4S- 2 440.0711 -2.39
  458.0822 C24H16N3O5S- 2 458.0816 1.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.9706 68390.3 35
  63.9624 595945.3 313
  77.9656 29275.7 15
  78.9734 47997.4 25
  79.9812 145713 76
  83.0504 65970.5 34
  91.019 166892.6 87
  91.0554 75591.9 39
  106.0662 111233.9 58
  107.0503 1900083.4 999
  131.0615 48257 25
  145.0771 28387.2 14
  155.0171 237484.9 124
  170.0281 1185621.1 623
  171.012 113314.1 59
  207.0926 26242.2 13
  209.0721 108086 56
  233.0726 80728 42
  234.0799 246265 129
  235.0877 866950.3 455
  237.0669 111650.2 58
  250.1109 51415.7 27
  260.0829 517435 272
  261.0671 236895.8 124
  265.0624 57060.2 30
  279.0773 445033.6 233
  286.0626 211362.3 111
  292.1093 209688.3 110
  304.0726 26545.8 13
  305.057 215939.1 113
  368.1412 47365.7 24
  414.0919 558921 293
  432.1026 1698688.9 893
  440.07 113253.8 59
  458.0822 346875.8 182
//
