MassBank Record: FFF00404

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62FTA; LC-ESI-QQ; MS2; CE50; [M-H-CO2-2HF]-

Mass Spectrum
Chemical Structure
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ACCESSION: FFF00404
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE50; [M-H-CO2-2HF]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 0.016833

MS$FOCUSED_ION: BASE_PEAK 93.232559
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H-CO2-2HF]-

PK$SPLASH: splash10-0006-9410000000-b32a543ef8e5076678de
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.954132 6686.531250 614
  74.050285 6627.037598 609
  92.249969 3440.522705 316
  92.821075 10875.869141 999
  118.865463 1608.469116 148
  124.098518 1633.460571 150
  135.843155 1185.103882 109
  142.948486 5780.904785 531
  152.692123 875.754761 80
  193.002609 3625.633301 333
  205.172653 843.102051 77
  243.240265 1401.558838 129
  256.810059 927.605774 85
  291.949738 899.853394 83
//