ACCESSION: MSBNK-LCSB-LU041656
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 4198
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4197
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.940 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3883646.390137
MS$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$SPLASH: splash10-06vi-9400000000-774dbae7aa66c03fdd09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.32
61.9706 NOS- 1 61.9706 0.01
63.9625 O2S- 1 63.9624 0.25
77.9656 NO2S- 1 77.9655 0.45
78.035 C5H4N- 2 78.0349 0.79
78.9734 HNO2S- 1 78.9733 0.42
79.9812 H2NO2S- 1 79.9812 0.49
80.9652 HO3S- 1 80.9652 0.63
93.0347 C6H5O- 2 93.0346 0.99
93.9605 NO3S- 1 93.9604 0.36
94.03 C5H4NO- 2 94.0298 1.38
95.0303 C6H4F- 1 95.0303 0.48
107.0377 C6H5NO- 4 107.0377 0.2
108.0217 C6H4O2- 2 108.0217 0.13
111.0252 C6H4FO- 2 111.0252 0.07
112.0405 C5H6NO2- 2 112.0404 0.7
147.0618 C10H8F- 4 147.0616 1.78
266.0303 C12H9FNO3S- 6 266.0293 3.73
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.9934 15656.6 44
61.9706 296371.9 839
63.9625 119743.6 339
77.9656 161759.7 458
78.035 45524.1 129
78.9734 76044.9 215
79.9812 263612 746
80.9652 4506.7 12
93.0347 7118.4 20
93.9605 46552.8 131
94.03 3792.2 10
95.0303 20878.4 59
107.0377 352546.6 999
108.0217 58190.5 164
111.0252 121331.9 343
112.0405 4718.9 13
147.0618 2556.6 7
266.0303 2589.4 7
//
