ACCESSION: MSBNK-LCSB-LU041655
RECORD_TITLE: CP-544439; LC-ESI-QFT; MS2; CE: 75; 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 4199
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4198
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4581528.772949
MS$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$SPLASH: splash10-0a6r-9800000000-4251a401700eff6352c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.12
61.9706 NOS- 1 61.9706 -0.11
63.9625 O2S- 1 63.9624 0.19
77.9656 NO2S- 1 77.9655 0.45
78.0349 C5H4N- 2 78.0349 0.3
78.9734 HNO2S- 1 78.9733 0.23
79.9812 H2NO2S- 1 79.9812 0.39
80.9652 HO3S- 1 80.9652 0.45
93.0346 C6H5O- 2 93.0346 -0.24
93.9605 NO3S- 1 93.9604 0.36
94.0298 C5H4NO- 2 94.0298 -0.73
95.0303 C6H4F- 1 95.0303 0.56
106.0299 C6H4NO- 4 106.0298 0.39
107.0377 C6H5NO- 4 107.0377 0.2
108.0217 C6H4O2- 2 108.0217 -0.08
110.0247 C5H4NO2- 2 110.0248 -0.4
111.0252 C6H4FO- 2 111.0252 -0.07
112.0404 C5H6NO2- 2 112.0404 -0.39
121.0462 C8H6F- 2 121.0459 2.33
147.0614 C10H8F- 4 147.0616 -0.81
159.0617 C11H8F- 4 159.0616 0.78
160.0571 C10H7FN- 3 160.0568 2.05
161.0409 C10H6FO- 5 161.0408 0.48
170.9998 C6H5NO3S- 5 170.9996 1.23
172.0074 C6H6NO3S- 5 172.0074 0.18
174.0725 C11H9FN- 3 174.0725 0.35
175.0565 C11H8FO- 5 175.0565 -0.03
187.0565 C12H8FO- 5 187.0565 0.08
201.0596 C12H8FNO- 6 201.0595 0.06
202.0673 C12H9FNO- 6 202.0674 -0.46
203.0513 C12H8FO2- 5 203.0514 -0.19
266.0293 C12H9FNO3S- 7 266.0293 0.06
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.9934 22881.9 29
61.9706 195226.5 251
63.9625 75826.3 97
77.9656 146127.4 188
78.0349 96851.2 125
78.9734 66177.9 85
79.9812 363569.6 469
80.9652 6617.9 8
93.0346 7801.4 10
93.9605 42409.7 54
94.0298 10342.6 13
95.0303 44184.8 57
106.0299 24591.8 31
107.0377 773970 999
108.0217 74830.8 96
110.0247 2508.9 3
111.0252 107533.8 138
112.0404 17151 22
121.0462 3940.2 5
147.0614 5732.2 7
159.0617 2382.8 3
160.0571 9979 12
161.0409 4833 6
170.9998 7537.2 9
172.0074 3897.9 5
174.0725 2936.7 3
175.0565 8075.3 10
187.0565 8763.8 11
201.0596 13679.4 17
202.0673 11849.3 15
203.0513 4918.8 6
266.0293 50528.1 65
//
