ACCESSION: MSBNK-Eawag-EA271360
RECORD_TITLE: Perfluorobutyric acid; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2713

CH$NAME: Perfluorobutyric acid
CH$NAME: Heptafluorobutyric acid
CH$NAME: 2,2,3,3,4,4,4-heptafluorobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄HF₇O₂
CH$EXACT_MASS: 213.9865
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
CH$LINK: CAS 375-22-4
CH$LINK: PUBCHEM CID:9777
CH$LINK: INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9394
CH$LINK: COMPTOX DTXSID4059916

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 168.99
MS$FOCUSED_ION: PRECURSOR_M/Z 212.9792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-014i-0900000000-cbed2c65cb66741803a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.9892 C3F7- 1 168.9894 -1.25
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
168.9892 20491.9 999
//