ACCESSION: MSBNK-PFOS_research_group-FFF00399
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE60; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: BASE_PEAK 93.099754
MS$FOCUSED_ION: PRECURSOR_M/Z 377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9620000000-bb91f9a34865a6959b7b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.161488 1615.853638 255
  63.433968 617.495361 97
  68.728256 1515.498047 239
  68.997414 878.298645 138
  74.066116 831.354431 131
  92.295433 1467.883423 231
  92.953194 6339.123047 999
  99.629440 556.526062 88
  109.165344 604.080872 95
  121.159409 1093.044800 172
  121.463470 448.435455 71
  124.037201 736.084045 116
  142.847458 1300.524414 205
  166.689728 505.063080 80
  192.850433 5044.319824 795
  242.911819 2391.069580 377
  254.652328 492.769623 78
  286.822815 1157.711914 182
//