MassBank Record: FFF00319

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3mPFOS; LC-ESI-QQ; MS2; CE30eV

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

ACCESSION: FFF00319
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (Created 2012.06.13)
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$NAME: 3mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY CCEVPOURSCMDRL-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 15.000900 min

MS$FOCUSED_ION: BASE_PEAK 498.922394
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-003s-7942300000-e8caf0f59eeaf5436b1b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.638390 30479.311668 834
  83.012504 7900.037991 216
  98.958581 22146.443239 606
  118.777929 3686.685570 101
  130.063086 36519.432901 999
  168.849937 12597.638819 345
  180.292267 23456.125097 642
  229.761141 1568.188151 43
  260.992537 12773.013476 349
  279.902930 24650.841235 674
  319.085292 8394.560285 230
  329.806496 6233.898915 171
  361.435071 2990.032428 82
  378.258880 7722.264150 211
  498.853353 30361.422395 831
//