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) \n

ACCESSION: FFF00418
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS2; CE50; [M-H]-
DATE: 2016.01.19 (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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