ACCESSION: MSBNK-Eawag-EQ01144153
RECORD_TITLE: 6-2-FTS; LC-ESI-QFT; MS2; CE: 45%; 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 11441
CH$NAME: 6-2-FTS
CH$NAME: 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5F13O3S
CH$EXACT_MASS: 427.97518188
CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
CH$LINK: PUBCHEM
CID:119688
CH$LINK: INCHIKEY
VIONGDJUYAYOPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106865
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-457
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 9.312 min
MS$FOCUSED_ION: BASE_PEAK 426.9677
MS$FOCUSED_ION: PRECURSOR_M/Z 426.9679
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$SPLASH: splash10-003r-9000200000-1e8895b5c24ebaad5de4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9983 C3HO2- 1 68.9982 0.77
79.9574 O3S- 1 79.9574 0.43
80.9652 HO3S- 1 80.9652 0.23
216.9897 C7F7- 2 216.9894 1.56
254.9855 C7F9- 1 254.9862 -2.64
282.9808 C8F9O- 2 282.9811 -1.15
292.9832 C7F11- 2 292.983 0.65
366.9496 C8HF10O3S- 1 366.9492 0.94
386.9556 C8H2F11O3S- 1 386.9554 0.26
406.9617 C8H3F12O3S- 1 406.9617 0.11
426.9679 C8H4F13O3S- 1 426.9679 -0.1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
68.9983 124101.7 8
79.9574 8030303 518
80.9652 15481418 999
216.9897 318894.2 20
254.9855 287231.8 18
282.9808 504009.5 32
292.9832 466854.7 30
366.9496 344604.6 22
386.9556 1638183.1 105
406.9617 5741186.5 370
426.9679 550889.1 35
//
