MassBank Record: FFF00303

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isoPFOS; LC-ESI-QQ; MS2; CE50eV

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

ACCESSION: FFF00303
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE50eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.454233 min

MS$FOCUSED_ION: BASE_PEAK 80.090935
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-9410000000-9ccf541bc2a6353eec18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.732792 4079.758294 128
  69.056186 1339.910351 42
  73.950267 1044.885316 33
  80.115125 31774.672329 999
  83.157930 4233.653581 133
  85.132442 2426.561437 76
  99.049375 12961.892696 408
  129.954174 14507.269686 456
  169.033525 12289.905576 386
  179.773168 3451.774168 109
  191.051892 1186.018289 37
  230.069225 8855.520076 278
  321.587575 1784.716845 56
  357.480317 1284.716942 40
  412.771869 2312.654384 73
  498.693403 1128.794009 35
//