ACCESSION: MSBNK-Eawag-EQ01147552
RECORD_TITLE: PFMBA; LC-ESI-QFT; MS2; CE: 30%; 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 11475

CH$NAME: PFMBA
CH$NAME: 2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅HF₉O₃
CH$EXACT_MASS: 279.978197872
CH$SMILES: C(=O)(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)
CH$LINK: PUBCHEM CID:12498036
CH$LINK: INCHIKEY CZTBTZZANBJSLY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23955753

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-306
AC$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 5.865 min

MS$FOCUSED_ION: BASE_PEAK 278.9708
MS$FOCUSED_ION: PRECURSOR_M/Z 278.9709
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$SPLASH: splash10-001i-9000000000-2e2a240637060c53552e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.9907 CF3O- 1 84.9907 0.19
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
84.9907 24199200 999
//