MassBank Record: FFF00363

Home Search Record Index Data Privacy Imprint


3mPFOA; LC-ESI-QQ; MS2; CE20eV
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: FFF00363
RECORD_TITLE: 3mPFOA; LC-ESI-QQ; MS2; CE20eV
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$NAME: 3mPFOA CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF15O2 CH$EXACT_MASS: 413.97370 CH$SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) CH$LINK: INCHIKEY FUGOJSZHPNUCLK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90896595
AC$INSTRUMENT: Xevo TQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.302567 min
MS$FOCUSED_ION: BASE_PEAK 412.900482 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0201900000-0f83c7ffe4f7e9fb146d PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 168.774302 3308.656757 259 395.119166 2220.056139 174 412.904574 12760.807570 999 //