ACCESSION: MSBNK-PFOS_research_group-FFF00398
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE50; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 0.016817

MS$FOCUSED_ION: BASE_PEAK 92.847626
MS$FOCUSED_ION: PRECURSOR_M/Z 377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-8940000000-81319c945be161e87249
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.981686 1468.679565 131
  69.016106 2429.275146 217
  73.877487 1159.546875 104
  80.886505 704.393311 63
  93.021141 11159.204102 999
  107.057671 573.761597 51
  114.996399 702.134766 63
  118.721977 1432.116821 128
  142.912048 2933.498047 263
  168.919785 1542.364746 138
  169.196457 2012.704956 180
  173.403839 804.072571 72
  174.022125 2344.659912 210
  188.875916 577.722961 52
  192.387085 1590.482178 142
  192.932144 4519.727539 405
  242.999191 6093.059570 545
  278.302002 742.401123 66
  293.220947 3139.660889 281
//