MassBank Record: FFF00315



 4mPFOS; LC-ESI-QQ; MS2; CE50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00315
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE50eV
DATE: 2016.01.19 (2012.06.12)
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$NAME: 4mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MDEVHGNTMAPDQA-UHFFFAOYSA-N
AC$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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.483566 min
MS$FOCUSED_ION: BASE_PEAK 80.090935 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0059-9500100000-963d0aeeec960293f35d PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 74.724546 2154.628822 40 79.995179 53688.735480 999 83.144232 13403.594290 249 98.878865 22355.081588 416 118.738930 22795.222539 424 130.073540 11325.483525 211 180.213559 19050.120049 354 229.872870 7182.144959 134 324.783108 1227.705751 23 330.258120 4629.849331 86 363.027890 3314.460359 62 400.630434 6410.535889 119 498.795774 5547.533974 103 //