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MassBank Record: BML01576

6-Fluoro-DL-tryptophan; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01576
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 NEGATIVE
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 1.636
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 134
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0732
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-8572165a0edb3878eda6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  113.7007 27 10
  119.8395 21 8
  134.0402 2740 999
  134.0748 91 33
  134.09 37 13
  134.1469 53 19
  134.3308 23 8
  146.0386 48 18
  147.047 110 40
  148.0567 181 66
  150.0733 39 14
  160.0555 964 351
  160.0906 35 13
  168.5661 29 11
  175.0708 51 19
  177.0836 216 79
  204.044 106 39
  204.637 25 9
  221.0729 111 40
//

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