ACCESSION: MSBNK-Athens_Univ-AU241058
RECORD_TITLE: Perfluoroheptanoic 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 2410

CH$NAME: Perfluoroheptanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇HF₁₃O₂
CH$EXACT_MASS: 363.9768961
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
CH$LINK: CAS 375-85-9
CH$LINK: CHEBI 35547
CH$LINK: PUBCHEM CID:67818
CH$LINK: INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61135
CH$LINK: COMPTOX DTXSID1037303

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 8.825 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 318.9795
MS$FOCUSED_ION: PRECURSOR_M/Z 362.9696
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$SPLASH: splash10-014i-0902000000-98ee677baa0105a53d82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9915 C2F5- 2 118.9926 -9.02
  168.9892 C3F7- 1 168.9894 -1.1
  318.9777 C6F13- 1 318.9798 -6.48
  319.9784 C5[13]CF13- 1 319.9826 -13.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  118.9915 1504 79
  168.9892 18844 999
  318.9777 4656 246
  319.9784 388 20
//