ACCESSION: MSBNK-Eawag-EQ01145153
RECORD_TITLE: PFDoDS; 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 11451
CH$NAME: PFDoDS
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Pentacosafluorododecane-1-sulphonic acid
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12HF25O3S
CH$EXACT_MASS: 699.924720392
CH$SMILES: C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)
CH$LINK: PUBCHEM
CID:3018866
CH$LINK: INCHIKEY
CFCRODHVHXGTPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2286297
AC$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 73-734
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 13.928 min
MS$FOCUSED_ION: BASE_PEAK 698.9172
MS$FOCUSED_ION: PRECURSOR_M/Z 698.9174
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$SPLASH: splash10-0002-8100009000-4ffdf23682def90a2b81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9573 O3S- 1 79.9574 -0.62
82.9609 FO2S- 1 82.9609 0
84.9905 CF3O- 1 84.9907 -2.42
98.9557 FO3S- 1 98.9558 -0.69
118.9925 C2F5- 1 118.9926 -0.28
129.9542 CF2O3S- 1 129.9542 0.3
168.9894 C3F7- 1 168.9894 0.14
179.9505 C2F4O3S- 1 179.951 -2.42
229.9474 C3F6O3S- 1 229.9478 -1.77
279.9441 C4F8O3S- 1 279.9446 -1.69
379.9376 C6F12O3S- 2 379.9382 -1.49
698.9171 C12F25O3S- 1 698.9174 -0.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
79.9573 8058922.5 552
82.9609 729918.5 50
84.9905 112012.6 7
98.9557 5067872 347
118.9925 769713.9 52
129.9542 427767.6 29
168.9894 834519.9 57
179.9505 299868.9 20
229.9474 603505.3 41
279.9441 627628 43
379.9376 535499.1 36
698.9171 14573544 999
//
