ACCESSION: MSBNK-PFOS_research_group-FFF00415
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS2; CE20; [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$NAME: 102FTA
CH$NAME: 102Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₂H₃F₂₁O₂
CH$EXACT_MASS: 577.97977
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)
CH$LINK: CAS 53826-13-4
CH$LINK: INCHIKEY IKHNVATUHWDNGI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40892325

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$FOCUSED_ION: BASE_PEAK 493.295227
MS$FOCUSED_ION: PRECURSOR_M/Z 577
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-6475900000-2006f9ba89d098dd86b3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.356503 4222.328613 171
  62.862301 13304.370117 540
  168.399872 3133.669434 127
  168.881287 7500.592285 304
  180.729462 1435.899292 58
  218.743805 1907.437134 77
  231.261292 3563.164307 144
  242.987823 2494.246826 101
  277.090759 1472.909424 60
  292.918060 11284.298828 458
  343.108459 12987.782227 527
  374.211731 1375.523682 56
  492.966278 24635.681641 999
//