MassBank Record: SM883551



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


ACCESSION: SM883551
RECORD_TITLE: Perfluorooctanesulfonamide; 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 8835

CH$NAME: Perfluorooctanesulfonamide CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H2F17NO2S CH$EXACT_MASS: 498.95348 CH$SMILES: NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: PUBCHEM CID:69785 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 62984
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.447 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 497.9462 MS$FOCUSED_ION: PRECURSOR_M/Z 497.9462 MS$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: splash10-0002-0000900000-7c1b31a19a83d0f8f666 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.992 C2F5- 1 118.9926 -4.37 168.9892 C3F7- 1 168.9894 -1.29 218.9863 C4F9- 2 218.9862 0.48 477.9399 C8F16NO2S- 1 477.94 -0.06 497.9466 C8HF17NO2S- 1 497.9462 0.73 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 118.992 77940.7 6 168.9892 164324.1 13 218.9863 58082.1 4 477.9399 74322 6 497.9466 11976163 999 //