MassBank Record: MSJ00025

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2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 10 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00025
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 10 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 MS1 data, retention time = 7.3 min

CH$NAME: 2-(Perfluorooctyl)ethanol
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C10H5F17O
CH$EXACT_MASS: 464.0068899999999985084286890923976898193359375
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: COMPTOX DTXSID7029904
CH$LINK: INCHIKEY JJUBFBTUBACDHW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69619

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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 methanol containing 2 mM formate (A)/water containing 2 mM formate (B)

PK$SPLASH: splash10-0f6x-0009700000-11ac0d92357466727429
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.99465 10750.3 89
  354.97812 61100 503
  382.97292 14894.1 123
  392.97472 121346.5 999
  393.978 9702.3 80
  402.97893 61333.9 505
  412.98081 29203.8 240
  422.98515 10433.7 86
  432.98683 9794.5 81
  442.99114 48923.1 403
  462.99731 7268.3 60
  495.99471 5724.4 47
  506.98658 17198.6 142
//