ACCESSION: MSBNK-LCSB-LU036102
RECORD_TITLE: CP-671305; 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 361
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8789
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-671305
CH$NAME: (2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H19FN2O7
CH$EXACT_MASS: 454.1176
CH$SMILES: C[C@@H](OC1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C3OCOC3=C2)C(F)=C1)C(O)=O
CH$IUPAC: InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
CH$LINK: PUBCHEM
CID:9955578
CH$LINK: INCHIKEY
CNIGFESSDPOCKS-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER
8131188
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 16.757 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10568640
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: splash10-002e-0940000000-32f17a5d4e8996b523f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0371 C7H5F+ 1 108.037 0.85
125.0397 C7H6FO+ 2 125.0397 0.11
151.0555 C9H8FO+ 3 151.0554 0.56
197.0609 C10H10FO3+ 3 197.0608 0.28
212.0343 C12H6NO3+ 5 212.0342 0.24
242.0447 C13H8NO4+ 4 242.0448 -0.3
259.0714 C13H11N2O4+ 3 259.0713 0.07
260.0553 C13H10NO5+ 4 260.0553 -0.18
271.0712 C14H11N2O4+ 3 271.0713 -0.62
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
108.0371 7561.7 1
125.0397 4489943.5 893
151.0555 5412.4 1
197.0609 5021548 999
212.0343 7017.2 1
242.0447 3897614.2 775
259.0714 133943.4 26
260.0553 116236.5 23
271.0712 78975.4 15
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