MassBank Record: FFF00297



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

ACCESSION: FFF00297
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE50eV; [M-H]-
DATE: 2016.01.19 (2012.06.11)
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$NAME: nPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: CAS 4021-47-0(as Na salt) CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3031864
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.475849 min
MS$FOCUSED_ION: BASE_PEAK 79.963341 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004j-9300000000-b655767d89e88eb7c2b0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 79.746593 65685.367892 999 82.732329 17908.523130 272 98.749194 40250.892145 612 119.062082 9831.230525 150 129.827420 14429.739385 219 168.918309 14111.095954 215 180.229531 6200.487670 94 229.521930 3685.040498 56 277.219940 1360.492902 21 279.883245 1398.529434 21 394.766275 4303.884177 65 435.052056 1683.091532 26 499.297338 3166.319879 48 //

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