Merge new Eawag spectra

Eawag/MSBNK-Eawag-EQ00273051.txt

@@ -0,0 +1,49 @@
+ACCESSION: MSBNK-Eawag-EQ00273051
+RECORD_TITLE: N-MeFOSA; LC-ESI-QFT; MS2; CE: 15%; 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 2730
+CH$NAME: N-MeFOSA
+CH$NAME: Heptadecafluoro-N-methyloctanesulphonamide
+CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C9H4F17NO2S
+CH$EXACT_MASS: 512.969129108
+CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
+CH$LINK: PUBCHEM CID:3034468
+CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2298910
+AC$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 15 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 17500
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543
+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 14.446 min
+MS$FOCUSED_ION: BASE_PEAK 601.9938
+MS$FOCUSED_ION: PRECURSOR_M/Z 511.9619
+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$SPLASH: splash10-03di-0000090000-f58beb82ae83963dfa05
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  218.9871 C4F9- 3 218.9862 4.35
+  387.9821 C9F14N- 3 387.9813 2.07
+  511.9621 C9H3F17NO2S- 1 511.9619 0.53
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  218.9871 56016.6 3
+  387.9821 25188.9 1
+  511.9621 17799186 999
+//

Eawag/MSBNK-Eawag-EQ00273052.txt

@@ -0,0 +1,61 @@
+ACCESSION: MSBNK-Eawag-EQ00273052
+RECORD_TITLE: N-MeFOSA; LC-ESI-QFT; MS2; CE: 30%; 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 2730
+CH$NAME: N-MeFOSA
+CH$NAME: Heptadecafluoro-N-methyloctanesulphonamide
+CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C9H4F17NO2S
+CH$EXACT_MASS: 512.969129108
+CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
+CH$LINK: PUBCHEM CID:3034468
+CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2298910
+AC$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 30 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 17500
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543
+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 14.446 min
+MS$FOCUSED_ION: BASE_PEAK 601.9938
+MS$FOCUSED_ION: PRECURSOR_M/Z 511.9619
+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$SPLASH: splash10-03xr-1530090000-b039868553c7d505dcd7
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  63.9624 O2S- 1 63.9624 -1.19
+  64.9703 HO2S- 1 64.9703 0.15
+  82.9608 FO2S- 1 82.9609 -0.09
+  111.9874 CH3FNO2S- 1 111.9874 -0.12
+  118.9927 C2F5- 1 118.9926 0.81
+  168.9894 C3F7- 1 168.9894 0.23
+  218.9861 C4F9- 1 218.9862 -0.32
+  387.9801 C9F14N- 1 387.9813 -3.04
+  511.9619 C9H3F17NO2S- 1 511.9619 0.11
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+  63.9624 31033.2 8
+  64.9703 380172.8 105
+  82.9608 191858.3 53
+  111.9874 379871.1 105
+  118.9927 169509.9 46
+  168.9894 1676803.9 463
+  218.9861 1243892.6 344
+  387.9801 139576.5 38
+  511.9619 3610915.2 999
+//

Eawag/MSBNK-Eawag-EQ00273053.txt

@@ -0,0 +1,57 @@
+ACCESSION: MSBNK-Eawag-EQ00273053
+RECORD_TITLE: N-MeFOSA; 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 2730
+CH$NAME: N-MeFOSA
+CH$NAME: Heptadecafluoro-N-methyloctanesulphonamide
+CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C9H4F17NO2S
+CH$EXACT_MASS: 512.969129108
+CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
+CH$LINK: PUBCHEM CID:3034468
+CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2298910
+AC$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 54-543
+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 14.446 min
+MS$FOCUSED_ION: BASE_PEAK 601.9938
+MS$FOCUSED_ION: PRECURSOR_M/Z 511.9619
+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$SPLASH: splash10-02t9-5900000000-afffac53fb15d6f6ffde
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  63.9626 O2S- 1 63.9624 2.92
+  64.9703 HO2S- 1 64.9703 0.85
+  82.9607 FO2S- 1 82.9609 -1.28
+  111.9872 CH3FNO2S- 1 111.9874 -1.62
+  118.9927 C2F5- 1 118.9926 1
+  168.9894 C3F7- 1 168.9894 0.05
+  218.9853 C4F9- 1 218.9862 -4.09
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+  63.9626 56192.8 83
+  64.9703 451233.1 673
+  82.9607 116880.3 174
+  111.9872 136455.4 203
+  118.9927 235802 351
+  168.9894 669386.4 999
+  218.9853 109504.1 163
+//

Eawag/MSBNK-Eawag-EQ00273054.txt

@@ -0,0 +1,55 @@
+ACCESSION: MSBNK-Eawag-EQ00273054
+RECORD_TITLE: N-MeFOSA; 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 2730
+CH$NAME: N-MeFOSA
+CH$NAME: Heptadecafluoro-N-methyloctanesulphonamide
+CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C9H4F17NO2S
+CH$EXACT_MASS: 512.969129108
+CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
+CH$LINK: PUBCHEM CID:3034468
+CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2298910
+AC$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 54-543
+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 14.446 min
+MS$FOCUSED_ION: BASE_PEAK 601.9938
+MS$FOCUSED_ION: PRECURSOR_M/Z 511.9619
+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$SPLASH: splash10-03di-9400000000-d63e8066a239a1a875b1
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  63.9625 O2S- 1 63.9624 1.25
+  64.9703 HO2S- 1 64.9703 0.5
+  82.9608 FO2S- 1 82.9609 -0.27
+  111.9874 CH3FNO2S- 1 111.9874 -0.33
+  118.9926 C2F5- 1 118.9926 0.68
+  168.9899 C3F7- 3 168.9894 3.39
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+  63.9625 114908.7 266
+  64.9703 430633.7 999
+  82.9608 33711 78
+  111.9874 42490.1 98
+  118.9926 147210.9 341
+  168.9899 68993.2 160
+//

Eawag/MSBNK-Eawag-EQ00273151.txt

@@ -0,0 +1,48 @@
+ACCESSION: MSBNK-Eawag-EQ00273151
+RECORD_TITLE: N-EtFOSA; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
+AC$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: splash10-004i-0000090000-35d0040e304cd9b79d15
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  218.9862 C4F9- 1 218.9862 0.09
+  525.9778 C10H5F17NO2S- 1 525.9775 0.53
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+  218.9862 127139.3 4
+  525.9778 30541782 999
+//

Eawag/MSBNK-Eawag-EQ00273152.txt

@@ -0,0 +1,62 @@
+ACCESSION: MSBNK-Eawag-EQ00273152
+RECORD_TITLE: N-EtFOSA; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
+AC$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: splash10-00or-1530090000-c9e99ce32bdb1d5edc7f
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  63.9626 O2S- 1 63.9624 1.85
+  64.9702 HO2S- 1 64.9703 -0.68
+  82.9609 FO2S- 1 82.9609 0.74
+  118.9928 C2F5- 1 118.9926 1.71
+  126.003 C2H5FNO2S- 1 126.0031 -0.37
+  168.9894 C3F7- 1 168.9894 0.05
+  218.9862 C4F9- 1 218.9862 -0.11
+  418.9759 C5H4F17S- 2 418.9768 -1.98
+  525.9777 C10H5F17NO2S- 1 525.9775 0.42
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+  63.9626 98642.3 16
+  64.9702 439203.5 72
+  82.9609 190876 31
+  118.9928 254667.9 42
+  126.003 606787.8 100
+  168.9894 2837833.8 469
+  218.9862 2026908.9 335
+  418.9759 269127.2 44
+  525.9777 6043376.5 999
+//

Eawag/MSBNK-Eawag-EQ00273153.txt

@@ -0,0 +1,58 @@
+ACCESSION: MSBNK-Eawag-EQ00273153
+RECORD_TITLE: N-EtFOSA; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
+AC$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: splash10-014i-3900000000-6df9d17bb5c194685a98
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  63.9625 O2S- 1 63.9624 0.18
+  64.9703 HO2S- 1 64.9703 -0.21
+  82.961 FO2S- 1 82.9609 1.93
+  118.9924 C2F5- 1 118.9926 -1.12
+  126.0027 C2H5FNO2S- 1 126.0031 -2.43
+  168.9893 C3F7- 1 168.9894 -0.31
+  218.9864 C4F9- 3 218.9862 1.07
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+  63.9625 173253.5 179
+  64.9703 440531.7 455
+  82.961 91681.1 94
+  118.9924 488347.8 504
+  126.0027 216336.1 223
+  168.9893 966267.4 999
+  218.9864 185423 191
+//