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MassBank Record: FFF00326

2mPFOS; LC-ESI-QQ; MS2; CE30eV

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

ACCESSION: FFF00326
RECORD_TITLE: 2mPFOS; 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$NAME: 2mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY QNLVHHDMJVQEDV-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 15.322683 min

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

PK$SPLASH: splash10-00mk-9130300000-ca052a4926e1a708ee76
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.845778 22056.822805 830
  84.739950 2368.537028 89
  99.169725 26552.229945 999
  118.740006 1352.321530 51
  129.585357 2801.361893 105
  169.060175 6358.893637 239
  219.110751 21192.047004 797
  498.940669 22607.341605 851
//

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