Jean froment nilu dev

NILU/MSBNK-NILU-NL0001.txt

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+ACCESSION: MSBNK-NILU-NL0001
+RECORD_TITLE: 6:2 FTBr; GC-EI-FT; MS; Positive
+DATE: 2024.08.05
+AUTHORS: MILK, NILU
+LICENSE: CC BY
+COPYRIGHT: MILK, NILU
+CH$NAME: 6:2 FTBr
+CH$NAME: 1H,1H,2H,2H-Perfluorooctyl bromide
+CH$COMPOUND_CLASS: Non-Natural Product; Per- and polyfluoroalkyl substances (PFAS)
+CH$FORMULA: C8H4BrF13
+CH$EXACT_MASS:425.928879
+CH$SMILES: C(CBr)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
+AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
+AC$INSTRUMENT_TYPE: GC-EI-FT
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
+AC$CHROMATOGRAPHY: KOVATS_RTI 763.5915
+MS$FOCUSED_ION: BASE_PEAK 77.01971
+PK$SPLASH: splash10-05r3-9600000000-6e8f11f7afe9c97c0b4c
+PK$NUM_PEAK: 55
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+//
+

NILU/MSBNK-NILU-NL0002.txt

@@ -0,0 +1,202 @@
+ACCESSION: MSBNK-NILU-NL0001
+RECORD_TITLE: 6:2 FTI; GC-EI-FT; MS; Positive
+DATE: 2024.08.05
+AUTHORS: MILK, NILU
+LICENSE: CC BY
+COPYRIGHT: MILK, NILU
+CH$NAME: 6:2 FTI
+CH$NAME: 1H,1H,2H,2H-Perfluorohexyl iodide
+CH$COMPOUND_CLASS: Non-Natural Product
+CH$FORMULA: C6H4F9I
+CH$EXACT_MASS: 373.92140
+CH$SMILES: C(CI)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
+CH$IUPAC: InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2
+AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
+AC$INSTRUMENT_TYPE: GC-EI-FT
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
+AC$CHROMATOGRAPHY: KOVATS_RTI 843.5806
+MS$FOCUSED_ION: BASE_PEAK 140.9195
+PK$SPLASH: splash10-004i-4910000000-f9aa6e9b639ceb36f7f3
+PK$NUM_PEAK: 177
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+//
+