MassBank Record: MSBNK-ACES_SU-AS000012
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
//