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MassBank Record: FFF00418

102FTA; LC-ESI-QQ; MS2; CE50; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FFF00418
RECORD_TITLE: 102FTA; 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$NAME: 102FTA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 0.016833

MS$FOCUSED_ION: BASE_PEAK 305.399078
MS$FOCUSED_ION: PRECURSOR_M/Z 577
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-3984300000-1051e3b5c2af145ba752
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  62.846260 3470.348877 454
  68.960320 1333.390625 174
  92.982376 2113.227783 277
  118.969833 3549.254150 464
  141.050415 1916.817017 251
  143.132126 1807.433960 236
  147.131058 1588.136841 208
  147.398499 626.356384 82
  168.775558 1386.287598 181
  170.670761 1585.693604 207
  180.688416 829.519775 109
  192.860062 3705.560547 485
  205.024979 1027.059326 134
  218.797089 706.265442 92
  243.016724 7635.003906 999
  245.114258 2280.758301 298
  246.813217 1834.498657 240
  292.711212 3187.679199 417
  305.060944 1760.026123 230
  305.393219 2754.278809 360
  337.630219 609.348389 80
  342.724609 1686.103394 221
  355.118866 1195.376587 156
  442.858459 2575.975586 337
  457.836914 651.245667 85
  488.180634 675.744934 88
  492.565277 850.192322 111
  493.062775 2765.351318 362
  506.442413 619.527649 81
  533.491943 613.837341 80
  564.541687 558.969299 73
//

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