ACCESSION: MSBNK-Athens_Univ-AU240958
RECORD_TITLE: Perfluorotetradecanoic 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 2409
CH$NAME: Perfluorotetradecanoic acid
CH$NAME: Perfluoromyristic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14HF27O2
CH$EXACT_MASS: 713.9545412
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
CH$LINK: CAS
376-06-7
CH$LINK: PUBCHEM
CID:67822
CH$LINK: INCHIKEY
RUDINRUXCKIXAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
61139
CH$LINK: COMPTOX
DTXSID3059921
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.865 min
AC$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 712.9477
MS$FOCUSED_ION: PRECURSOR_M/Z 712.9473
MS$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$SPLASH: splash10-014i-0156309000-80417989a0042e8b59a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.9887 C3F7- 2 168.9894 -4.04
169.9905 C2[13]CF7- 1 169.9922 -9.75
196.985 C9F3O2- 2 196.9856 -2.81
218.9858 C4F9- 3 218.9862 -1.94
219.9906 C3[13]CF9- 1 219.989 7.16
268.9822 C5F11- 2 268.983 -2.84
269.9866 C4[13]CF11- 1 269.9858 2.9
318.978 C6F13- 2 318.9798 -5.75
319.9819 C5[13]CF13- 1 319.9826 -2.08
368.9754 C7F15- 2 368.9766 -3.3
369.9757 C6[13]CF15- 1 369.9794 -10.1
418.9717 C8F17- 2 418.9734 -3.98
419.9752 C7[13]CF17- 1 419.9762 -2.5
468.9707 C9F19- 2 468.9702 1.12
469.981 C8[13]CF19- 1 469.973 17
518.9662 C10F21- 1 518.967 -1.64
668.9566 C13F27- 1 668.9574 -1.23
669.9572 C12[13]CF27- 1 669.9602 -4.5
670.9597 C11[13]C2F27- 1 670.9636 -5.75
670.9793 C11[13]C2F27- 1 670.9636 23.46
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
168.9887 10588 205
169.9905 448 8
196.985 788 15
218.9858 16296 316
219.9906 728 14
268.9822 18640 362
269.9866 748 14
318.978 19492 379
319.9819 1164 22
368.9754 17388 338
369.9757 1184 23
418.9717 12484 242
419.9752 1152 22
468.9707 5300 103
469.981 452 8
518.9662 692 13
668.9566 51360 999
669.9572 5064 98
670.9597 352 6
670.9793 440 8
//
