MassBank Record: MSBNK-PFOS_research_group-FFF00343
ACCESSION: MSBNK-PFOS_research_group-FFF00343
RECORD_TITLE: nPFOA; LC-ESI-QQ; MS2; CE20eV
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$NAME: nPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
CH$LINK: CAS
95328-99-7(as ammonium salt)
CH$LINK: INCHIKEY
SNGREZUHAYWORS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8031865
AC$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 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 20.892700 min
MS$FOCUSED_ION: BASE_PEAK 168.594803
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0911100000-a5e29558a7c56b7978e8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
119.000001 3791.123320 298
168.663570 12720.728986 999
219.042244 3034.741631 238
369.262473 979.461669 77
381.130243 2243.271194 176
410.672836 1372.409374 108
412.705942 1021.245471 80
//