MassBank Record: FFF00347

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isoPFOA; LC-ESI-QQ; MS2; CE10eV
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: FFF00347
RECORD_TITLE: isoPFOA; LC-ESI-QQ; MS2; CE10eV
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$NAME: isoPFOA CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF15O2 CH$EXACT_MASS: 413.97370 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) CH$LINK: INCHIKEY KPBOPOXIOBBZTR-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50562865
AC$INSTRUMENT: Xevo TQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV AC$CHROMATOGRAPHY: RETENTION_TIME 16.951433 min
MS$FOCUSED_ION: BASE_PEAK 368.823975 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0829500000-d437e64c5fc949ea402c PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 85.264710 1154.130140 40 168.998259 27852.355499 971 219.036203 9308.038939 324 267.320987 917.299314 32 368.932701 28665.490335 999 394.576329 2117.355575 74 412.786205 17479.046497 609 //