ACCESSION: MSBNK-LCSB-LU041654
RECORD_TITLE: CP-544439; LC-ESI-QFT; MS2; CE: 60; 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 4224
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4223
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2968458.491699
MS$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$SPLASH: splash10-0aor-4950000000-e59d4fb20c35825995e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.97
61.9706 NOS- 1 61.9706 0.08
63.9624 O2S- 1 63.9624 -0.04
77.9655 NO2S- 1 77.9655 0.25
78.035 C5H4N- 2 78.0349 0.4
78.9734 HNO2S- 1 78.9733 0.23
79.9812 H2NO2S- 1 79.9812 0.2
93.0346 C6H5O- 2 93.0346 0.09
93.9605 NO3S- 1 93.9604 0.77
94.0299 C5H4NO- 2 94.0298 0.81
95.0303 C6H4F- 1 95.0303 0.08
106.0298 C6H4NO- 4 106.0298 -0.11
107.0377 C6H5NO- 4 107.0377 0.05
108.0217 C6H4O2- 2 108.0217 0.06
110.0248 C5H4NO2- 2 110.0248 0.43
111.0251 C6H4FO- 2 111.0252 -0.34
112.0404 C5H6NO2- 2 112.0404 -0.05
121.046 C8H6F- 2 121.0459 0.69
147.0615 C10H8F- 4 147.0616 -0.29
159.0617 C11H8F- 4 159.0616 0.97
160.0566 C10H7FN- 3 160.0568 -1.38
161.0409 C10H6FO- 5 161.0408 0.76
170.9992 C6H5NO3S- 5 170.9996 -2.07
172.0073 C6H6NO3S- 5 172.0074 -0.36
174.0728 C11H9FN- 3 174.0725 1.93
175.0565 C11H8FO- 5 175.0565 -0.03
187.0566 C12H8FO- 5 187.0565 0.65
200.0518 C12H7FNO- 6 200.0517 0.58
201.0595 C12H8FNO- 6 201.0595 -0.4
202.0674 C12H9FNO- 6 202.0674 0.15
203.0512 C12H8FO2- 5 203.0514 -0.79
231.0461 C13H8FO3- 6 231.0463 -0.78
266.0293 C12H9FNO3S- 7 266.0293 0.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.9934 15961.7 23
61.9706 50129 72
63.9624 27199.3 39
77.9655 63295.3 91
78.035 84941 122
78.9734 21126.3 30
79.9812 206897.8 298
93.0346 2656.5 3
93.9605 18465.6 26
94.0299 10544.5 15
95.0303 42564.5 61
106.0298 69295.2 99
107.0377 692517.8 999
108.0217 38185.7 55
110.0248 5888.4 8
111.0251 43193.6 62
112.0404 38315.9 55
121.046 6610.8 9
147.0615 5853.4 8
159.0617 2993.8 4
160.0566 14420.6 20
161.0409 4964.9 7
170.9992 11812.2 17
172.0073 13589.9 19
174.0728 5965.9 8
175.0565 18426.1 26
187.0566 27193.3 39
200.0518 3369.9 4
201.0595 18762.6 27
202.0674 79190.4 114
203.0512 13003.7 18
231.0461 2398 3
266.0293 480952.8 693
//
