ACCESSION: MSBNK-Washington_State_Univ-BML01545
RECORD_TITLE: 6-Fluoro-DL-tryptophan; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 164
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dr-0900000000-632ac3eda7e7a1f7084f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  108.0416 31 11
  109.043 189 67
  115.0532 165 59
  123.0628 20 7
  130.0644 24 9
  133.0436 162 58
  135.0472 46 16
  135.0564 58 21
  136.055 2154 769
  136.0905 69 25
  142.0667 81 29
  145.0053 21 7
  148.0547 122 44
  150.0709 362 129
  160.0559 243 87
  161.0628 179 64
  162.0375 36 13
  162.0702 519 185
  164.0501 2800 999
  164.0822 115 41
  164.102 54 19
  164.14 24 9
  164.1685 27 10
  177.0815 205 73
  178.0687 32 11
  188.0493 202 72
  206.0613 119 42
//