ACCESSION: MSBNK-Eawag-EA271651
RECORD_TITLE: Perfluoroheptanoic acid; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2716

CH$NAME: Perfluoroheptanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroenanthic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇HF₁₃O₂
CH$EXACT_MASS: 363.9769
CH$SMILES: O=C(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$LINK: PUBCHEM CID:67818
CH$LINK: INCHIKEY ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61135
CH$LINK: COMPTOX DTXSID1037303

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.9698
MS$FOCUSED_ION: PRECURSOR_M/Z 362.9696
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-014i-0009000000-eb33dd3a032e01eac1d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9891 C3F7- 1 168.9894 -1.84
  318.9798 C6F13- 1 318.9798 0
  362.982 C6F13N2O- 1 362.9809 3.08
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  168.9891 94264.9 28
  318.9798 3259698.4 999
  362.982 20674.8 6
//