ACCESSION: MSBNK-LCSB-LU125953
RECORD_TITLE: CP-471358; 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 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 4209
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4208
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3585114.408203
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-0090000000-ee322cae30b6e1f516ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0349 C5H4N- 1 78.0349 -0.93
78.9733 HNO2S- 1 78.9733 -0.15
79.9812 H2NO2S- 1 79.9812 -0.17
95.0303 C6H4F- 1 95.0303 0.28
106.03 C6H4NO- 3 106.0298 1.13
107.0377 C6H5NO- 4 107.0377 0.21
111.025 C6H4FO- 3 111.0252 -1.44
126.0554 C6H8NO2- 4 126.0561 -4.83
128.0716 C6H10NO2- 4 128.0717 -0.83
160.0566 C10H7FN- 4 160.0568 -1.03
187.0566 C12H8FO- 6 187.0565 0.55
202.0674 C12H9FNO- 6 202.0674 0.29
203.0515 C12H8FO2- 5 203.0514 0.48
266.0293 C12H9FNO3S- 9 266.0293 0.24
338.0509 C15H13FNO5S- 10 338.0504 1.44
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
78.0349 7227.1 4
78.9733 2464.9 1
79.9812 9839.7 5
95.0303 2402 1
106.03 15478.7 9
107.0377 60906.6 35
111.025 4104.1 2
126.0554 4551.2 2
128.0716 3295.3 1
160.0566 2545.6 1
187.0566 15509 9
202.0674 47521.6 27
203.0515 3715.2 2
266.0293 1714771.1 999
338.0509 2798.3 1
//
