ACCESSION: MSBNK-Eawag-EQ00273154
RECORD_TITLE: N-EtFOSA; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2731

CH$NAME: N-EtFOSA
CH$NAME: Sulfluramid
CH$NAME: N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆F₁₇NO₂S
CH$EXACT_MASS: 526.984779172
CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3
CH$LINK: CHEBI 81945
CH$LINK: PUBCHEM CID:77797
CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70194

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.948 min

MS$FOCUSED_ION: BASE_PEAK 616.0092
MS$FOCUSED_ION: PRECURSOR_M/Z 525.9775
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 3.15.1.1

PK$SPLASH: splash10-03xr-9400000000-11fdd2ad35e8ef47b339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.49
  64.9703 HO2S- 1 64.9703 -0.21
  82.9609 FO2S- 1 82.9609 1.11
  118.9923 C2F5- 1 118.9926 -1.82
  126.0033 C2H5FNO2S- 1 126.0031 1.75
  168.9896 C3F7- 1 168.9894 1.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.9625 214623.1 507
  64.9703 422804.5 999
  82.9609 88279.6 208
  118.9923 238974.6 564
  126.0033 50299.7 118
  168.9896 90170.4 213
//