ACCESSION: MSBNK-MSSJ-MSJ00026
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 40 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: 464.00689
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: SOLVENT A methanol containing 2 mM formate
AC$CHROMATOGRAPHY: SOLVENT B water containing 2 mM formate

PK$SPLASH: splash10-00kf-3559000000-370905ca72e0f3c70051
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.99463 14021 475
  92.99451 21551 730
  104.99446 3397 115
  116.99441 5798 196
  118.99122 18152 615
  142.99113 7178 243
  154.99109 3734 126
  168.98787 4258 144
  183.01607 2832 96
  192.9879 13970 473
  204.98792 4823 163
  216.98795 5828 197
  242.9848 29492 999
  254.98479 3747 127
  266.98486 12045 408
  304.98148 7804 264
  316.98135 21784 738
  342.978 12984 440
  354.97803 27864 944
  392.97464 24400 827
//