MassBank Record: FFF00302



 isoPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00302
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE40eV
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$NAME: isoPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY NIKYAXWJPSOKTP-UHFFFAOYSA-N
AC$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 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 17.413933 min
MS$FOCUSED_ION: BASE_PEAK 79.835770 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001j-9531300000-c2e43559109935a39dd5 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 63.759377 2165.190174 74 68.680518 1023.231646 35 79.924646 29251.927813 999 82.806293 15452.002158 528 85.052073 1329.312570 45 98.800336 25110.729454 858 119.084463 3537.239505 121 130.108245 12744.042719 435 168.740579 16203.866291 553 180.204712 12126.107376 414 219.029563 2101.256374 72 230.218109 18488.699726 631 279.954940 6116.734716 209 330.119039 8270.193539 282 376.927065 1369.827899 47 400.648738 1031.777314 35 481.142511 7965.590243 272 499.056429 15856.641013 542 //