ACCESSION: MSBNK-NILU-NL0006
RECORD_TITLE: 8:2-FTBr; GC-EI-FT; MS; Positive
DATE: 2023.09.07
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: 8:2-FTBr
CH$NAME: 2-Perfluorooctyl ethyl bromide
CH$COMPOUND_CLASS: Non-Natural Product; Per- and Polyfluoroalkyl Substance (PFAS)
CH$FORMULA: C₁₀H₄BrF₁₇
CH$EXACT_MASS: 525.92249
CH$SMILES: C(CBr)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/C10H4BrF17/c11-2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/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 866.4648

MS$FOCUSED_ION: BASE_PEAK 77.01971

PK$SPLASH: splash10-05r0-9800000000-00c8a58d8c1d487ef885
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  51.0041 12533072 44
  52.0075 313470 1
  57.01354 2642350 9
  59.02919 1842620 7
  64.01195 1202551 4
  65.01971 28128430 100
  66.02314 716983 3
  68.99464 96660872 343
  69.00507 328418 1
  69.99808 1064024 4
  73.99628 323774 1
  74.98779 409183 1
  75.00412 7396896 26
  76.01195 1210370 4
  77.00707 986360 3
  77.01971 281563360 999
  77.0321 1288267 5
  78.02312 12191976 43
  78.91783 1680126 6
  79.03542 595546 2
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  80.9158 1692431 6
  80.99473 324843 1
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  88.01197 2001506 7
  89.01976 9185570 33
  90.02765 1023659 4
  90.91787 313455 1
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  95.01035 20073632 71
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//