ACCESSION: MSBNK-Eawag-EQ01108657
RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-03di-9110000000-e7adc1c3da01b9c42650
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9705 NOS- 1 61.9706 -1.06
  63.0239 C5H3- 1 63.024 -1.62
  63.9624 O2S- 1 63.9624 -0.85
  65.0033 C4HO- 1 65.0033 -0.43
  77.9656 NO2S- 1 77.9655 1.45
  78.9733 HNO2S- 1 78.9733 -0.24
  79.9574 O3S- 1 79.9574 1.06
  79.9811 H2NO2S- 1 79.9812 -0.35
  81.0345 C5H5O- 1 81.0346 -0.63
  91.0189 C6H3O- 1 91.0189 -0.67
  93.0348 C6H5O- 1 93.0346 1.79
  106.0663 C7H8N- 1 106.0662 0.28
  107.0503 C7H7O- 1 107.0502 0.46
  130.0534 C8H6N2- 1 130.0536 -1.84
  159.0563 C9H7N2O- 2 159.0564 -0.32
  185.0359 C10H5N2O2- 2 185.0357 1.16
  204.0691 C14H8N2- 2 204.0693 -1.14
  205.0771 C14H9N2- 2 205.0771 -0.3
  233.0713 C15H9N2O- 1 233.072 -3.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.9705 320623.4 365
  63.0239 27831.9 31
  63.9624 877047.4 999
  65.0033 298904.5 340
  77.9656 82610.2 94
  78.9733 336784.9 383
  79.9574 83709.1 95
  79.9811 151814.2 172
  81.0345 34472.1 39
  91.0189 123682.3 140
  93.0348 18244.4 20
  106.0663 16643.1 18
  107.0503 262920.4 299
  130.0534 15737.6 17
  159.0563 57252.7 65
  185.0359 35144.6 40
  204.0691 97574 111
  205.0771 188067.8 214
  233.0713 15137.5 17
//
