MassBank Record: MSBNK-PFOS_research_group-FFF00302
ACCESSION: MSBNK-PFOS_research_group-FFF00302
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE40eV
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 40eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.413933 min
MS$FOCUSED_ION: BASE_PEAK 79.835770
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001j-9531300000-c2e43559109935a39dd5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
63.759377 2165.190174 74
68.680518 1023.231646 35
79.924646 29251.927813 999
82.806293 15452.002158 528
85.052073 1329.312570 45
98.800336 25110.729454 858
119.084463 3537.239505 121
130.108245 12744.042719 435
168.740579 16203.866291 553
180.204712 12126.107376 414
219.029563 2101.256374 72
230.218109 18488.699726 631
279.954940 6116.734716 209
330.119039 8270.193539 282
376.927065 1369.827899 47
400.648738 1031.777314 35
481.142511 7965.590243 272
499.056429 15856.641013 542
//
system version 2.2.6-SNAPSHOT