ACCESSION: MSBNK-PFOS_research_group-FFF00406
RECORD_TITLE: 82FTA; LC-ESI-QQ; MS
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$NAME: 82FTA
CH$NAME: 82Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₀H₃F₁₇O₂
CH$EXACT_MASS: 477.98616
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29)
CH$LINK: CAS 27854-31-5
CH$LINK: INCHIKEY XTBXSCIWOVSSGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50451109

AC$INSTRUMENT: Xevo TQ MS (Waters)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 392.897736
MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0006-9405180000-8320ebefdc6df0be229b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.858181 894902.937500 605
  59.473560 129345.312500 87
  61.860798 170562.953125 115
  62.897663 146183.406250 99
  88.318848 117366.039063 79
  88.913055 497503.437500 337
  92.816933 291622.406250 197
  94.828209 181411.890625 123
  102.896584 163406.984375 111
  112.969551 107649.804688 73
  116.873993 236121.671875 160
  118.834679 103638.890625 70
  127.009521 175458.375000 119
  140.941727 184459.765625 125
  146.920273 108933.023438 74
  392.937714 1476801.875000 999
  393.979492 130150.062500 88
  412.958527 176718.671875 120
  476.909943 166918.609375 113
  534.887390 1328205.000000 898
  536.962646 406750.218750 275
  544.951477 635222.625000 430
//