ACCESSION: MSBNK-Eawag-EQ01108659
RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9000000000-978af04a56fec4f2c59d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.51
  63.9624 O2S- 1 63.9624 -0.43
  65.0033 C4HO- 1 65.0033 -0.43
  77.9655 NO2S- 1 77.9655 -0.61
  78.9733 HNO2S- 1 78.9733 -0.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  61.9706 370259.2 367
  63.9624 1006356.1 999
  65.0033 177893.8 176
  77.9655 46081.9 45
  78.9733 80799.8 80
//
