ACCESSION: MSBNK-Washington_State_Univ-BML01569
RECORD_TITLE: 6-Fluoro-DL-tryptophan; LC-ESI-QTOF; MS2; CE 10 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 1.636
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0732
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0980000000-cc8ef36ea0eacc20aa21
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  134.0416 1655 379
  134.0791 63 14
  134.1152 21 5
  134.1484 23 5
  144.6846 31 7
  146.0406 90 21
  147.0458 87 20
  148.0558 136 31
  150.0686 41 9
  160.0565 782 179
  160.0954 53 12
  177.0824 1704 390
  177.1204 87 20
  177.1492 29 7
  177.2095 29 7
  177.5299 22 5
  184.8658 28 6
  191.0387 46 11
  193.8803 24 5
  204.045 158 36
  221.0719 4364 999
//