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MassBank Record: FFF00301

isoPFOS; LC-ESI-QQ; MS2; CE30eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FFF00301
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (Created 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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