MassBank Record: SM877154



 Perfluorohexanoic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM877154
RECORD_TITLE: Perfluorohexanoic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8771

CH$NAME: Perfluorohexanoic acid CH$NAME: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6HF11O2 CH$EXACT_MASS: 313.98009 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: CHEBI 83492 CH$LINK: PUBCHEM CID:67542 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60864
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.826 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.9728 MS$FOCUSED_ION: PRECURSOR_M/Z 312.9728 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 2.3.1
PK$SPLASH: splash10-014i-0090000000-374fc5d00ce5c363c2bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 225.9904 C5F8N- 1 225.9908 -1.84 268.9831 C5F11- 1 268.983 0.34 312.9727 C6F11O2- 1 312.9728 -0.24 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 225.9904 39967.9 8 268.9831 4558457.5 999 312.9727 80660.2 17 //