MassBank Record: LU022251

Home Search Record Index Data Privacy Imprint

Zenarestat; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU022251
RECORD_TITLE: Zenarestat; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 222
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5236
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5232

CH$NAME: Zenarestat
CH$NAME: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H11BrClFN2O4
CH$EXACT_MASS: 439.9575
CH$SMILES: OC(=O)CN1C(=O)N(CC2=CC=C(Br)C=C2F)C(=O)C2=C1C=C(Cl)C=C2
CH$IUPAC: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
CH$LINK: CAS 1142-27-4
CH$LINK: KEGG D03807
CH$LINK: PUBCHEM CID:5724
CH$LINK: INCHIKEY SXONDGSPUVNZLO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5522

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.674 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 322.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 438.9502
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2787216.240234
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 2.99.2

PK$SPLASH: splash10-0006-0009000000-daeee8dec1413a31952a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9188 Br- 1 78.9189 -1.17
  166.0066 C8H5ClNO- 4 166.0065 0.55
  374.9543 C16H9BrClN2O2- 3 374.9541 0.42
  380.9448 C15H8BrClFN2O2- 2 380.9447 0.32
  394.9603 C16H10BrClFN2O2- 1 394.9604 -0.05
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.9188 3599.6 2
  166.0066 34531.6 27
  374.9543 3148.9 2
  380.9448 263673.8 213
  394.9603 1234329 999
//