MassBank Record: FFF00303



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

ACCESSION: FFF00303
RECORD_TITLE: isoPFOS; 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$NAME: isoPFOS CH$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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 17.454233 min
MS$FOCUSED_ION: BASE_PEAK 80.090935 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9410000000-9ccf541bc2a6353eec18 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 63.732792 4079.758294 128 69.056186 1339.910351 42 73.950267 1044.885316 33 80.115125 31774.672329 999 83.157930 4233.653581 133 85.132442 2426.561437 76 99.049375 12961.892696 408 129.954174 14507.269686 456 169.033525 12289.905576 386 179.773168 3451.774168 109 191.051892 1186.018289 37 230.069225 8855.520076 278 321.587575 1784.716845 56 357.480317 1284.716942 40 412.771869 2312.654384 73 498.693403 1128.794009 35 //