ACCESSION: MSBNK-Washington_State_Univ-BML01557
RECORD_TITLE: 6-Fluoro-DL-tryptophan; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.222

CH$NAME: 6-Fluoro-DL-tryptophan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₁FN₂O₂
CH$EXACT_MASS: 222.080456
CH$SMILES: C1=CC2=C(C=C1F)NC=C2CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
CH$LINK: CAS 343-92-0
CH$LINK: CHEMSPIDER 85660
CH$LINK: PUBCHEM CID:94937
CH$LINK: INCHIKEY YMEXGEAJNZRQEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00874167

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.641
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 109
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4r-0900000000-861620b0e11f138534c3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  101.0383 85 53
  103.0536 70 44
  107.0304 81 51
  108.0372 109 68
  109.0447 1590 999
  109.0736 50 31
  111.0496 22 14
  115.0543 272 171
  116.0498 112 70
  123.0597 24 15
  126.0289 28 18
  128.0532 23 14
  130.0617 60 38
  133.0439 678 426
  133.0766 31 19
  134.0376 62 39
  134.0444 75 47
  135.0483 597 375
  135.0823 31 19
  136.0549 644 405
  140.0502 70 44
  146.0431 34 21
  148.0548 129 81
  150.0698 74 46
  158.0425 41 26
  160.0575 181 114
  161.0626 209 131
//