ACCESSION: MSBNK-Eawag-EQ01118258
RECORD_TITLE: bisFBSI; LC-ESI-QFT; MS2; CE: 150%; 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 11182

CH$NAME: bisFBSI
CH$NAME: Bis(1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonyl)imide
CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HF₁₈NO₄S₂
CH$EXACT_MASS: 580.905957472
CH$SMILES: C(C(C(F)(F)S(=O)(=O)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
CH$IUPAC: InChI=1S/C8HF18NO4S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22/h27H
CH$LINK: PUBCHEM CID:10211210
CH$LINK: INCHIKEY KZJUHXVCAHXJLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8386705

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-613
AC$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 10.395 min

MS$FOCUSED_ION: BASE_PEAK 579.8985
MS$FOCUSED_ION: PRECURSOR_M/Z 579.8987
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$SPLASH: splash10-004i-9000000000-1c616bf803d584f09ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9705 NOS- 1 61.9706 -2.42
  63.9624 O2S- 1 63.9624 -0.42
  77.9655 NO2S- 1 77.9655 -0.32
  82.9609 FO2S- 1 82.9609 0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  61.9705 730146 7
  63.9624 17514262 179
  77.9655 97684856 999
  82.9609 1401330.8 14
//