ACCESSION: MSBNK-LCSB-LU125955
RECORD_TITLE: CP-471358; 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 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 4227
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4226
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 2791439.65625
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-6910000000-923af9483b520145efe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -0.88
61.9706 NOS- 1 61.9706 -0.14
63.9625 O2S- 1 63.9624 0.05
77.9656 NO2S- 1 77.9655 0.39
78.0349 C5H4N- 2 78.0349 0.34
78.9734 HNO2S- 1 78.9733 0.24
79.9812 H2NO2S- 1 79.9812 0.31
80.9652 HO3S- 1 80.9652 0.17
93.9604 NO3S- 1 93.9604 -0.23
95.0303 C6H4F- 1 95.0303 0.12
106.0298 C6H4NO- 4 106.0298 -0.6
107.0377 C6H5NO- 4 107.0377 0.14
108.0217 C6H4O2- 2 108.0217 -0.07
111.0252 C6H4FO- 2 111.0252 0.07
121.0461 C8H6F- 2 121.0459 1.47
160.0567 C10H7FN- 4 160.0568 -0.55
170.9997 C6H5NO3S- 6 170.9996 1.03
175.0565 C11H8FO- 6 175.0565 0.46
187.0565 C12H8FO- 6 187.0565 -0.02
201.0598 C12H8FNO- 6 201.0595 1.34
202.0675 C12H9FNO- 6 202.0674 0.44
266.0293 C12H9FNO3S- 8 266.0293 0.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.9934 2799.9 6
61.9706 66756.9 162
63.9625 23395 56
77.9656 52094.5 126
78.0349 42807.7 104
78.9734 24767.2 60
79.9812 155478.8 378
80.9652 3050.3 7
93.9604 15815.2 38
95.0303 17802.2 43
106.0298 19718.8 48
107.0377 410275.6 999
108.0217 29887.3 72
111.0252 30514.8 74
121.0461 3598.7 8
160.0567 6877 16
170.9997 7377.2 17
175.0565 6516.5 15
187.0565 6436.5 15
201.0598 8568.8 20
202.0675 15505.2 37
266.0293 75147.8 182
//
