MassBank Record: FFF00302

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isoPFOS; LC-ESI-QQ; MS2; CE40eV

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

ACCESSION: FFF00302
RECORD_TITLE: isoPFOS; 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$NAME: isoPFOS
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.413933 min

MS$FOCUSED_ION: BASE_PEAK 79.835770
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001j-9531300000-c2e43559109935a39dd5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.759377 2165.190174 74
  68.680518 1023.231646 35
  79.924646 29251.927813 999
  82.806293 15452.002158 528
  85.052073 1329.312570 45
  98.800336 25110.729454 858
  119.084463 3537.239505 121
  130.108245 12744.042719 435
  168.740579 16203.866291 553
  180.204712 12126.107376 414
  219.029563 2101.256374 72
  230.218109 18488.699726 631
  279.954940 6116.734716 209
  330.119039 8270.193539 282
  376.927065 1369.827899 47
  400.648738 1031.777314 35
  481.142511 7965.590243 272
  499.056429 15856.641013 542
//