ACCESSION: MSBNK-LCSB-LU041652
RECORD_TITLE: CP-544439; LC-ESI-QFT; MS2; CE: 30; 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 4288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4287
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 15.940 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 409.0876
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0875
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3586100.102051
MS$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$SPLASH: splash10-014i-0090000000-cd8fad0d2b4011fa1a1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9933 CNO2- 1 57.9935 -2.16
63.9624 O2S- 1 63.9624 -0.46
78.9733 HNO2S- 1 78.9733 -0.26
79.9813 H2NO2S- 1 79.9812 1.92
106.0299 C6H4NO- 4 106.0298 0.39
107.0376 C6H5NO- 4 107.0377 -0.52
111.0252 C6H4FO- 2 111.0252 0.35
112.0404 C5H6NO2- 2 112.0404 -0.05
142.0509 C6H8NO3- 3 142.051 -0.33
144.0665 C6H10NO3- 3 144.0666 -1.03
187.0566 C12H8FO- 5 187.0565 0.65
201.0722 C13H10FO- 5 201.0721 0.27
251.0183 C12H8FO3S- 5 251.0184 -0.21
266.0293 C12H9FNO3S- 7 266.0293 -0.06
318.0605 C16H13FNO3S- 4 318.0606 -0.15
409.0869 C18H18FN2O6S- 1 409.0875 -1.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
57.9933 10646.3 3
63.9624 5509.2 1
78.9733 3330.7 1
79.9813 5019.8 1
106.0299 3619.1 1
107.0376 7342.9 2
111.0252 3065.8 1
112.0404 80532.5 26
142.0509 69788.5 23
144.0665 4112 1
187.0566 9290.6 3
201.0722 10862.5 3
251.0183 109471.4 36
266.0293 3007304.2 999
318.0605 21960.2 7
409.0869 15463.2 5
//
