ACCESSION: MSBNK-LCSB-LU041606
RECORD_TITLE: CP-544439; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 416
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 8355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8351
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CP-544439
CH$NAME: 2H-Pyran-4-carboxamide, 4-(((4-(4-fluorophenoxy)phenyl)sulfonyl)amino)tetrahydro-N-hydroxy-
CH$NAME: 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉FN₂O₆S
CH$EXACT_MASS: 410.0948
CH$SMILES: ONC(=O)C1(CCOCC1)NS(=O)(=O)C1=CC=C(OC2=CC=C(F)C=C2)C=C1
CH$IUPAC: InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)
CH$LINK: PUBCHEM CID:9866250
CH$LINK: INCHIKEY ZBRHTUMWSDPCMI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8041941

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.003 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1021
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2828498.9375
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$SPLASH: splash10-001i-4900000000-9fc6fe89fa0207fb6a81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.19
  70.0652 C4H8N+ 1 70.0651 1.14
  82.0652 C5H8N+ 2 82.0651 0.51
  100.0758 C5H10NO+ 2 100.0757 0.97
  114.0549 C5H8NO2+ 2 114.055 -0.54
  133.0448 C9H6F+ 4 133.0448 -0.02
  159.0605 C11H8F+ 4 159.0605 0.51
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0387 6096 222
  70.0652 11652 425
  82.0652 3684.2 134
  100.0758 7550.8 276
  114.0549 1787.7 65
  133.0448 27327.4 999
  159.0605 8382.8 306
//