MassBank Record: FFF00367



 44m2PFOA; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00367
RECORD_TITLE: 44m2PFOA; LC-ESI-QQ; MS2; CE20eV
DATE: 2016.01.19 (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$NAME: 44m2PFOA CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF15O2 CH$EXACT_MASS: 413.97370 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) CH$LINK: INCHIKEY UDFRHYDOIIBODA-UHFFFAOYSA-N
AC$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 20eV AC$CHROMATOGRAPHY: RETENTION_TIME 13.050384 min
MS$FOCUSED_ION: BASE_PEAK 381.073700 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0639000000-d46fb8a5408d9eea8627 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 118.878489 17023.249190 999 268.903876 9482.376347 556 337.111109 8079.851276 474 368.986931 1340.737597 79 381.073521 12164.693273 714 394.469679 1590.273956 93 //