ACCESSION: MSBNK-MSSJ-MSJ00029
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; CE 45 V
DATE: 2016.01.19 (Created 2014.07.23)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_15 MS2 data, retention time = 7.3 min

CH$NAME: 2-(Perfluorooctyl)ethanol
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₀H₅F₁₇O
CH$EXACT_MASS: 464.00689
CH$SMILES: C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2
CH$LINK: CHEMSPIDER 62822
CH$LINK: PUBCHEM CID:69619
CH$LINK: INCHIKEY JJUBFBTUBACDHW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7029904

AC$INSTRUMENT: Acquity UPLC and a Xevo TQ (Waters)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME L-column 2 ODS
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 5 min, a linear increase from 10% to 100% B 5 to 10 min, hold at 100% B and 10 to 15 min, equilibration at 10% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A methanol containing 2 mM formate
AC$CHROMATOGRAPHY: SOLVENT B water containing 2 mM formate

MS$FOCUSED_ION: PRECURSOR_M/Z 462.99852
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066u-4849000000-62a3272bb7a7b0465316
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55 88201 168
  69 152694 290
  93 282807 537
  98 226288 430
  117 132890 252
  119 168505 320
  136 282486 537
  143 181920 346
  155 136538 259
  167 146424 278
  169 89473 170
  193 157973 300
  217 202077 384
  243 199425 379
  267 326887 621
  305 248059 471
  317 403103 766
  343 124197 236
  355 525847 999
  393 112888 214
//