MassBank Record: SM854306



 4-Fluorobenzoylpropionic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM854306
RECORD_TITLE: 4-Fluorobenzoylpropionic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8543

CH$NAME: 4-Fluorobenzoylpropionic acid CH$NAME: 3-(4-Fluorobenzoyl)propionic acid CH$NAME: 4-(4-fluorophenyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9FO3 CH$EXACT_MASS: 196.05357 CH$SMILES: OC(=O)CCC(=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) CH$LINK: CAS 366-77-8 CH$LINK: PUBCHEM CID:101359 CH$LINK: INCHIKEY WUYWHIAAQYQKPP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 91589
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.699 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.0696 MS$FOCUSED_ION: PRECURSOR_M/Z 197.0608 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00b9-0900000000-2acca3b1a052ebef9cfe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.63 57.0701 C4H9+ 1 57.0699 3.08 67.0543 C5H7+ 1 67.0542 0.61 69.0699 C5H9+ 1 69.0699 0.95 79.0543 C6H7+ 1 79.0542 0.34 81.0699 C6H9+ 1 81.0699 -0.1 83.0492 C5H7O+ 1 83.0491 0.16 85.0283 C4H5O2+ 1 85.0284 -0.66 85.0648 C5H9O+ 1 85.0648 0.23 91.054 C7H7+ 1 91.0542 -2.1 93.0699 C7H9+ 1 93.0699 0.13 95.0293 C6H4F+ 1 95.0292 2.01 95.0491 C6H7O+ 1 95.0491 -0.53 97.0648 C6H9O+ 1 97.0648 0.34 99.0441 C5H7O2+ 1 99.0441 0.33 103.0543 C8H7+ 1 103.0542 1.16 105.0699 C8H9+ 1 105.0699 0.19 109.0448 C7H6F+ 1 109.0448 -0.3 109.0648 C7H9O+ 1 109.0648 -0.28 111.044 C6H7O2+ 1 111.0441 -0.25 113.0398 C6H6FO+ 1 113.0397 0.61 113.0597 C6H9O2+ 1 113.0597 0.1 115.0541 C9H7+ 1 115.0542 -0.99 121.0449 C8H6F+ 1 121.0448 0.4 121.0646 C8H9O+ 1 121.0648 -1.28 123.0241 C7H4FO+ 1 123.0241 -0.14 133.0448 C9H6F+ 1 133.0448 -0.2 135.0605 C9H8F+ 1 135.0605 0.12 137.0597 C8H9O2+ 1 137.0597 -0.08 151.0554 C9H8FO+ 1 151.0554 -0.12 161.0399 C10H6FO+ 1 161.0397 1.25 179.0503 C10H8FO2+ 1 179.0503 -0.18 197.0603 C10H10FO3+ 1 197.0608 -2.8 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 55.018 19618.6 4 57.0701 5414.7 1 67.0543 28370.4 6 69.0699 15261.1 3 79.0543 17423.8 3 81.0699 41805.3 8 83.0492 6607.3 1 85.0283 7041.5 1 85.0648 16656.7 3 91.054 10275.9 2 93.0699 25469.3 5 95.0293 17577.8 3 95.0491 14738.2 3 97.0648 35244.2 7 99.0441 5380.2 1 103.0543 20247.2 4 105.0699 22957.4 4 109.0448 15527.7 3 109.0648 70828 15 111.044 17253 3 113.0398 6993.7 1 113.0597 13666.1 2 115.0541 25491.6 5 121.0449 67978.2 14 121.0646 6686.7 1 123.0241 2358520 505 133.0448 277233.3 59 135.0605 106094.2 22 137.0597 61678.6 13 151.0554 1574278.5 337 161.0399 6466.8 1 179.0503 4657448 999 197.0603 12795 2 //