MassBank Record: FFF00324

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2mPFOS; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00324
RECORD_TITLE: 2mPFOS; LC-ESI-QQ; MS2; CE10eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.161817 min

MS$FOCUSED_ION: BASE_PEAK 498.667450
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0010900000-5fc4173a7114b5d1c320
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.899179 7867.523032 70
  99.038899 4195.610923 37
  168.875382 3132.350023 28
  219.027982 11532.437374 103
  230.033235 1565.565900 14
  418.990275 3452.697052 31
  498.827341 112122.936291 999
//