ACCESSION: MSBNK-MSSJ-MSJ00027
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative
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 MS1 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$INSTRUMENT: Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm
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

PK$SPLASH: splash10-0a4i-0000970000-9aa0133236deeef2efed
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  354.97782 112229 44
  382.97277 60524 24
  392.97434 218457 85
  402.97873 598712 234
  403.9821 60902 24
  412.98065 69340 27
  422.98506 311120 122
  434.92916 90704 35
  436.92612 60739 24
  442.99065 669572 262
  443.99391 69118 27
  462.99742 411959 161
  495.99491 1205000 471
  496.99826 126633 49
  506.98634 2557145 999
  507.98955 300055 117
  509.00171 64436 25
//