ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID30190084
AC$INSTRUMENT: Q Exactive Plus 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 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
//
