ACCESSION: MSBNK-LCSB-LU125952
RECORD_TITLE: CP-471358; 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 1259
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4225
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-471358
CH$NAME: 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclopentyl]amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H23FN2O7S
CH$EXACT_MASS: 466.1210
CH$SMILES: ONC(=O)C1(CCCC1)N(CCC(O)=O)S(=O)(=O)C1=CC=C(OC2=CC=C(F)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)
CH$LINK: PUBCHEM
CID:9869142
CH$LINK: INCHIKEY
VHHGUBHZBLPTKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8044833
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 16.686 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 408.1942
MS$FOCUSED_ION: PRECURSOR_M/Z 465.1137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2599561.550781
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-0091000000-20d13b27bb4a26ab51c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9815 H2NO2S- 1 79.9812 4.22
111.0253 C6H4FO- 2 111.0252 1.3
126.0562 C6H8NO2- 4 126.0561 1.1
128.0719 C6H10NO2- 4 128.0717 1.91
251.0182 C12H8FO3S- 6 251.0184 -0.47
266.0293 C12H9FNO3S- 8 266.0293 0.13
332.0763 C17H15FNO3S- 9 332.0762 0.34
338.0505 C15H13FNO5S- 10 338.0504 0.36
388.1023 C20H19FNO4S- 4 388.1024 -0.3
393.0926 C18H18FN2O5S- 4 393.0926 0.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
79.9815 2483.6 1
111.0253 4148.2 2
126.0562 3814.2 2
128.0719 3454.2 2
251.0182 46945.4 31
266.0293 1482048.2 999
332.0763 9075.4 6
338.0505 150484.2 101
388.1023 3432.6 2
393.0926 81710.6 55
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