MassBank Record: FFF00314

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4mPFOS; LC-ESI-QQ; MS2; CE40eV

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

ACCESSION: FFF00314
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE40eV
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$NAME: 4mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: INCHIKEY MDEVHGNTMAPDQA-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 15.443334 min

MS$FOCUSED_ION: BASE_PEAK 79.963341
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-9522200000-d74aa81ee03960d5a119
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.671086 3103.704938 69
  80.040991 45079.704011 999
  82.897209 3231.190839 72
  99.105975 13272.857270 294
  118.898890 10901.462003 242
  129.922024 15809.581895 350
  169.291483 765.750921 17
  180.033321 12910.653770 286
  230.086958 13081.513292 290
  279.697282 3141.070876 70
  310.778979 3344.770470 74
  329.743587 10527.266469 233
  394.769693 1212.537775 27
  444.548474 1653.694736 37
  462.652264 5892.260620 131
  486.697002 947.539840 21
  498.952397 8182.999185 181
//