ACCESSION: MSBNK-ACES_SU-AS000012
RECORD_TITLE: Perfluorononanoic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Perfluorononanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Carboxylic acid; Fluoroalkanoic acid; PFAS
CH$FORMULA: C₉HF₁₇O₂
CH$EXACT_MASS: 463.9705
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.695450
AC$CHROMATOGRAPHY: UOA_RTI 691.951871695
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 218.98557
MS$FOCUSED_ION: PRECURSOR_M/Z 462.7820
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-8790300000-8b391ed2b0ea221bd037
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.03452 71545 1
  59.01373 20900068 323
  79.95746 48915852 757
  98.95577 17236144 267
  118.99274 2952403 46
  168.98972 59602136 922
  169.99307 1825975 28
  171.99971 10830803 168
  218.98557 64568444 999
  219.98918 2705791 42
  223.00064 11571309 179
  268.98419 11112817 172
  269.98602 3035502 47
  272.99713 2546689 39
  313.23853 2927708 45
  330.97961 2984352 46
  418.97455 27734988 429
  419.97504 2319524 36
  422.98511 12328464 191
//