ACCESSION: MSBNK-PFOS_research_group-FFF00419
RECORD_TITLE: 102FTA; 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$NAME: 102FTA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 0.016833

MS$FOCUSED_ION: BASE_PEAK 192.988571
MS$FOCUSED_ION: PRECURSOR_M/Z 577
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-6950000000-3f3cefd9344cb9bf5837
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  62.969707 3113.081055 437
  63.242565 1028.948853 144
  92.720810 5919.104004 830
  94.968239 811.526794 114
  98.972244 1087.465088 153
  119.139198 2126.064941 298
  131.067383 3794.395020 532
  131.360855 1363.301758 191
  168.874313 617.166870 87
  170.560791 582.862366 82
  184.989532 964.491638 135
  192.979370 7123.023438 999
  204.777283 2145.628662 301
  205.003494 2062.120361 289
  242.753311 4258.542969 597
  246.799866 626.739624 88
  255.123795 1248.277222 175
  308.003967 1227.219238 172
  492.551636 618.528931 87
  519.370422 664.456848 93
//