MassBank Record: MSBNK-PFOS_research_group-FFF00301
ACCESSION: MSBNK-PFOS_research_group-FFF00301
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE30eV
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 30eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.454184 min
MS$FOCUSED_ION: BASE_PEAK 79.899559
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0032-9631600000-611c0ebe7d1ad9be4f43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
62.734936 1598.121439 38
68.744071 2496.811094 59
79.820716 24029.704450 567
82.762893 25965.892524 613
84.873384 11548.562021 272
99.061444 20834.951227 492
118.817185 3153.083449 74
129.959358 17858.909351 421
145.517997 1141.750216 27
169.012807 19276.197992 455
180.005627 18489.198066 436
219.188217 5490.877617 130
229.974616 21003.646485 495
279.966943 7764.022292 183
329.705993 8451.763122 199
344.696963 2964.812018 70
350.658739 1885.304844 44
364.493026 1782.840905 42
408.539346 12728.507401 300
430.017323 4837.615209 114
498.901785 42347.446595 999
//