ACCESSION: MSBNK-PFOS_research_group-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
//
