MassBank Record: SM876951



 Perfluorodecanoic 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: SM876951
RECORD_TITLE: Perfluorodecanoic 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 8769

CH$NAME: Perfluorodecanoic acid CH$NAME: Perfluorocapric acid CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10HF19O2 CH$EXACT_MASS: 513.96732 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) CH$LINK: CAS 335-76-2 CH$LINK: PUBCHEM CID:9555 CH$LINK: INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9181
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 16.603 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 512.9594 MS$FOCUSED_ION: PRECURSOR_M/Z 512.96 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$SPLASH: splash10-014i-0260900000-a1b49344a19440758757 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 168.9894 C3F7- 1 168.9894 0.25 196.9842 C4F7O- 1 196.9843 -0.54 218.9862 C4F9- 1 218.9862 0.28 268.9831 C5F11- 2 268.983 0.34 318.9795 C6F13- 1 318.9798 -1.05 468.9701 C9F19- 1 468.9702 -0.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 168.9894 3860767 238 196.9842 137274.1 8 218.9862 5900840 365 268.9831 5020737 310 318.9795 782788.6 48 468.9701 16139342 999 //