ACCESSION: MSBNK-Eawag-EQ01144454
RECORD_TITLE: PFPrA; 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 11444

CH$NAME: PFPrA
CH$NAME: Pentafluoropropionic acid
CH$NAME: 2,2,3,3,3-pentafluoropropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃HF₅O₂
CH$EXACT_MASS: 163.989670372
CH$SMILES: C(=O)(C(C(F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
CH$LINK: PUBCHEM CID:62356
CH$LINK: INCHIKEY LRMSQVBRUNSOJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56147

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187
AC$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 2.108 min

MS$FOCUSED_ION: BASE_PEAK 146.9386
MS$FOCUSED_ION: PRECURSOR_M/Z 162.9824
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$SPLASH: splash10-014i-0900000000-06c8370f33f083e88f3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.9927 C2F5- 1 118.9926 0.94
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
118.9927 100590.6 999
//