ACCESSION: MSBNK-LCSB-LU125956
RECORD_TITLE: CP-471358; 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 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 4194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4193
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 3223340.229492
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-9500000000-f2139f203dc3a6e70c88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.42
61.9706 NOS- 1 61.9706 -0.2
63.9624 O2S- 1 63.9624 -0.24
77.9655 NO2S- 1 77.9655 0.09
78.035 C5H4N- 2 78.0349 0.44
78.9734 HNO2S- 1 78.9733 0.05
79.9812 H2NO2S- 1 79.9812 0.31
80.9652 HO3S- 1 80.9652 0.74
93.9604 NO3S- 1 93.9604 -0.07
95.0303 C6H4F- 1 95.0303 0.76
106.0297 C6H4NO- 4 106.0298 -1.17
107.0377 C6H5NO- 4 107.0377 0.21
108.0217 C6H4O2- 2 108.0217 0.08
111.0252 C6H4FO- 2 111.0252 0.21
160.0566 C10H7FN- 4 160.0568 -1.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.9934 2198.3 8
61.9706 152223.5 605
63.9624 56985.4 226
77.9655 81338.9 323
78.035 31023.8 123
78.9734 44003.1 174
79.9812 166940.5 663
80.9652 4121 16
93.9604 22292.1 88
95.0303 10259.2 40
106.0297 4588 18
107.0377 251347.2 999
108.0217 36179.3 143
111.0252 50857 202
160.0566 2626.3 10
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