ACCESSION: MSBNK-Athens_Univ-AU240358
RECORD_TITLE: Perfluorodecanoic acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2403
CH$NAME: Perfluorodecanoic acid
CH$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$EXACT_MASS: 513.9673155
CH$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$LINK: CHEBI
35546
CH$LINK: PUBCHEM
CID:9555
CH$LINK: INCHIKEY
PCIUEQPBYFRTEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9181
CH$LINK: COMPTOX
DTXSID3031860
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.059 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 468.9692
MS$FOCUSED_ION: PRECURSOR_M/Z 512.96
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-014i-0290200000-4f3008205bba9956f9a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.9914 C2F5- 2 118.9926 -9.67
168.989 C3F7- 2 168.9894 -2.39
169.9934 C2[13]CF7- 1 169.9922 7.44
196.9837 C4F7O- 2 196.9843 -3.17
218.9855 C4F9- 2 218.9862 -2.98
219.9894 C3[13]CF9- 1 219.989 1.68
246.978 F13- 3 246.9798 -7.08
246.9848 C10F5O2- 3 246.9824 9.88
268.9823 C5F11- 2 268.983 -2.72
269.9841 C4[13]CF11- 1 269.9858 -6.24
318.9779 C6F13- 1 318.9798 -5.77
319.9867 C5[13]CF13- 1 319.9826 12.69
468.9683 C9F19- 1 468.9702 -4.12
469.9721 C8[13]CF19- 1 469.973 -1.85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
118.9914 772 16
168.989 22300 488
169.9934 468 10
196.9837 2276 49
218.9855 45588 999
219.9894 1612 35
246.978 636 13
246.9848 656 14
268.9823 39568 867
269.9841 1640 35
318.9779 6520 142
319.9867 404 8
468.9683 27200 596
469.9721 2208 48
//
