MassBank Record: FFF00344

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nPFOA; LC-ESI-QQ; MS2; CE30eV
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: FFF00344
RECORD_TITLE: nPFOA; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (2012.06.13)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: nPFOA CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF15O2 CH$EXACT_MASS: 413.97370 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) CH$LINK: CAS 95328-99-7(as ammonium salt) CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8031865
AC$INSTRUMENT: Xevo TQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 21.093733 min
MS$FOCUSED_ION: BASE_PEAK 168.785461 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0910000000-286ab096bf19fd043215 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 119.143318 8955.567603 452 168.861818 19774.798163 999 219.043041 4739.808691 239 //