ACCESSION: MSBNK-LCSB-LU125954
RECORD_TITLE: CP-471358; LC-ESI-QFT; MS2; CE: 60; 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 4216
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4215
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2971279.051758
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: splash10-066r-2690000000-f45ea1ddb375ff019aeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9936 CNO2- 1 57.9935 1.75
61.9707 NOS- 1 61.9706 1.22
63.9625 O2S- 1 63.9624 1.19
77.9656 NO2S- 1 77.9655 0.78
78.035 C5H4N- 2 78.0349 0.54
78.9733 HNO2S- 1 78.9733 -0.15
79.9812 H2NO2S- 1 79.9812 0.5
93.9604 NO3S- 1 93.9604 -0.55
95.0302 C6H4F- 1 95.0303 -0.12
106.0299 C6H4NO- 3 106.0298 0.63
107.0377 C6H5NO- 4 107.0377 0.43
108.0218 C6H4O2- 2 108.0217 0.85
111.0251 C6H4FO- 2 111.0252 -0.62
121.0458 C8H6F- 3 121.0459 -1.05
160.0568 C10H7FN- 4 160.0568 0.12
170.9998 C6H5NO3S- 6 170.9996 1.12
175.0568 C11H8FO- 6 175.0565 1.95
187.0565 C12H8FO- 6 187.0565 0.39
201.0598 C12H8FNO- 6 201.0595 1.49
202.0675 C12H9FNO- 6 202.0674 0.74
203.0519 C12H8FO2- 6 203.0514 2.43
266.0294 C12H9FNO3S- 9 266.0293 0.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.9936 2832.9 4
61.9707 16493.7 28
63.9625 8232.9 14
77.9656 23707.2 40
78.035 37310.7 64
78.9733 9982.9 17
79.9812 87894.5 151
93.9604 4848.2 8
95.0302 16441.7 28
106.0299 51427.6 88
107.0377 352224.2 605
108.0218 16793.2 28
111.0251 16891.3 29
121.0458 3469.8 5
160.0568 8455.7 14
170.9998 8632.9 14
175.0568 10441.2 17
187.0565 20446.4 35
201.0598 12135.7 20
202.0675 66608 114
203.0519 6301.9 10
266.0294 581327.8 999
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