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MassBank Record: BML01533

6-Fluoro-DL-tryptophan; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01533
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 POSITIVE
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 1.641
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-0960000000-b9e960892b844785f379
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  109.0452 65 24
  133.0497 37 14
  135.048 21 8
  136.0558 327 122
  145.0068 30 11
  148.0539 29 11
  150.0697 146 55
  160.054 47 18
  162.0705 304 113
  164.0501 2380 888
  164.0808 42 16
  164.0879 29 11
  164.1171 32 12
  164.1673 29 11
  177.0809 303 113
  178.0637 33 12
  188.0508 108 40
  206.0604 2676 999
  206.1013 66 25
  206.1228 22 8
  206.1937 22 8
  207.0626 23 9
  223.0147 27 10
//

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