MassBank Record: FFF00394

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62FTA; LC-ESI-QQ; MS2; CE10; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: FFF00394
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE10; [M-H]-
DATE: 2016.01.19 (Created 2013.01.25)
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$NAME: 62FTA
CH$NAME: 62Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8H3F13O2
CH$EXACT_MASS: 377.99255
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)
CH$LINK: CAS 53826-12-3
CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50472556

AC$INSTRUMENT: Xevo TQ MS (Waters)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: DATE 2012.8.13
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800L/hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400
AC$MASS_SPECTROMETRY: MASS_ACCURACY Unit
AC$CHROMATOGRAPHY: RETENTION_TIME 0.016817

MS$FOCUSED_ION: BASE_PEAK 292.930450
MS$FOCUSED_ION: PRECURSOR_M/Z 377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ox-3095000000-531339a768e24d2632ae
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  62.992111 14210.811523 399
  64.679779 1133.333496 32
  213.034393 1799.437866 51
  265.017395 1395.770020 39
  292.965332 35586.734375 999
  295.169617 2329.959229 65
  309.002075 1926.139648 54
  313.063660 12597.927734 354
  333.140228 2608.887695 73
  377.070068 7326.104980 206
//