ACCESSION: MSBNK-PFOS_research_group-FFF00417
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS2; CE40; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: BASE_PEAK 492.979034
MS$FOCUSED_ION: PRECURSOR_M/Z 577
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-3492700000-feecccb39e13a3c43a84
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.028034 11461.507813 627
  92.745934 1050.359741 57
  119.207054 2203.287598 121
  154.097961 967.390991 53
  169.275360 1705.026245 93
  181.029541 4944.118652 270
  192.969711 3812.438232 209
  204.830582 2251.677734 123
  211.097305 1589.066772 87
  218.799194 1550.093750 85
  224.004730 1032.886719 57
  242.988922 10084.157227 552
  255.057327 1244.870239 68
  259.844910 937.389160 51
  293.024384 11715.735352 641
  304.786377 1273.504028 70
  323.616638 2892.935547 158
  342.829254 2940.554688 161
  443.163879 2190.495117 120
  493.051544 18261.703125 999
  493.811035 3253.550781 178
//