MassBank Record: FFF00319



 3mPFOS; LC-ESI-QQ; MS2; CE30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00319
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE30eV
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$NAME: 3mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY CCEVPOURSCMDRL-UHFFFAOYSA-N
AC$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 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.000900 min
MS$FOCUSED_ION: BASE_PEAK 498.922394 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-003s-7942300000-e8caf0f59eeaf5436b1b PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 79.638390 30479.311668 834 83.012504 7900.037991 216 98.958581 22146.443239 606 118.777929 3686.685570 101 130.063086 36519.432901 999 168.849937 12597.638819 345 180.292267 23456.125097 642 229.761141 1568.188151 43 260.992537 12773.013476 349 279.902930 24650.841235 674 319.085292 8394.560285 230 329.806496 6233.898915 171 361.435071 2990.032428 82 378.258880 7722.264150 211 498.853353 30361.422395 831 //