MassBank Record: FFF00301



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

ACCESSION: FFF00301
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE30eV
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 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 17.454184 min
MS$FOCUSED_ION: BASE_PEAK 79.899559 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0032-9631600000-611c0ebe7d1ad9be4f43 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 62.734936 1598.121439 38 68.744071 2496.811094 59 79.820716 24029.704450 567 82.762893 25965.892524 613 84.873384 11548.562021 272 99.061444 20834.951227 492 118.817185 3153.083449 74 129.959358 17858.909351 421 145.517997 1141.750216 27 169.012807 19276.197992 455 180.005627 18489.198066 436 219.188217 5490.877617 130 229.974616 21003.646485 495 279.966943 7764.022292 183 329.705993 8451.763122 199 344.696963 2964.812018 70 350.658739 1885.304844 44 364.493026 1782.840905 42 408.539346 12728.507401 300 430.017323 4837.615209 114 498.901785 42347.446595 999 //

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