MassBank Record: SM823751



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

ACCESSION: SM823751
RECORD_TITLE: Perfluorobutanoic 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 8237

CH$NAME: Perfluorobutanoic acid CH$NAME: Heptafluorobutyric acid CH$NAME: 2,2,3,3,4,4,4-heptafluorobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4HF7O2 CH$EXACT_MASS: 213.98648 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) CH$LINK: CAS 375-22-4 CH$LINK: CHEBI 39426 CH$LINK: PUBCHEM CID:9777 CH$LINK: INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9394
AC$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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 7.394 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9791 MS$FOCUSED_ION: PRECURSOR_M/Z 212.9792 MS$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: splash10-014i-0900000000-b64bf77c7f1430d085de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 168.9894 C3F7- 1 168.9894 0.07 212.979 C4F7O2- 1 212.9792 -0.73 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 168.9894 8945612 999 212.979 157219.8 17 //