ACCESSION: MSBNK-LCSB-LU041653
RECORD_TITLE: CP-544439; LC-ESI-QFT; MS2; CE: 45; 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 4201
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4200
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 4669374.004395
MS$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$SPLASH: splash10-014i-0290000000-1c86ff9979d23a22c440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.05
61.9706 NOS- 1 61.9706 0.32
63.9624 O2S- 1 63.9624 -0.52
77.9654 NO2S- 1 77.9655 -1.8
78.035 C5H4N- 2 78.0349 0.7
78.9734 HNO2S- 1 78.9733 0.61
79.9812 H2NO2S- 1 79.9812 -0.08
93.0345 C6H5O- 2 93.0346 -0.97
94.0299 C5H4NO- 2 94.0298 0.73
95.0303 C6H4F- 1 95.0303 0.32
106.0298 C6H4NO- 4 106.0298 -0.11
107.0376 C6H5NO- 4 107.0377 -0.16
108.0217 C6H4O2- 2 108.0217 0.13
110.0248 C5H4NO2- 2 110.0248 0.43
111.0248 C6H4FO- 3 111.0252 -3.43
112.0404 C5H6NO2- 2 112.0404 -0.12
121.0457 C8H6F- 3 121.0459 -1.96
142.051 C6H8NO3- 3 142.051 0.1
144.0664 C6H10NO3- 3 144.0666 -1.56
147.0619 C10H8F- 4 147.0616 2.3
160.0569 C10H7FN- 3 160.0568 0.33
161.0408 C10H6FO- 5 161.0408 0.01
170.9996 C6H5NO3S- 4 170.9996 0.25
172.0074 C6H6NO3S- 5 172.0074 0.27
174.0724 C11H9FN- 3 174.0725 -0.26
175.0564 C11H8FO- 5 175.0565 -0.21
187.0564 C12H8FO- 5 187.0565 -0.24
200.0516 C12H7FNO- 6 200.0517 -0.57
201.0596 C12H8FNO- 6 201.0595 0.13
201.0721 C13H10FO- 5 201.0721 -0.03
202.0673 C12H9FNO- 6 202.0674 -0.23
231.0465 C13H8FO3- 7 231.0463 0.67
251.0183 C12H8FO3S- 5 251.0184 -0.33
266.0292 C12H9FNO3S- 7 266.0293 -0.17
318.0609 C16H13FNO3S- 4 318.0606 1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
57.9934 21070.2 7
61.9706 7892.9 2
63.9624 10749.6 3
77.9654 15002.9 5
78.035 38245.6 13
78.9734 6054.1 2
79.9812 63662.9 21
93.0345 3278.3 1
94.0299 13799.2 4
95.0303 22293 7
106.0298 86807.6 29
107.0376 335469.1 114
108.0217 10697.3 3
110.0248 3148.6 1
111.0248 11364.8 3
112.0404 130705.1 44
121.0457 2932.8 1
142.051 13026.7 4
144.0664 5037.3 1
147.0619 2966.6 1
160.0569 14488.5 4
161.0408 4584.6 1
170.9996 7342.9 2
172.0074 10173.8 3
174.0724 6789.8 2
175.0564 16496.1 5
187.0564 57779.6 19
200.0516 3649.8 1
201.0596 13923.1 4
201.0721 23261.4 7
202.0673 167435.6 57
231.0465 4974.3 1
251.0183 37037.2 12
266.0292 2918142.2 999
318.0609 5881.6 2
//
