ACCESSION: MSBNK-Washington_State_Univ-BML01197
RECORD_TITLE: L-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 0.171

CH$NAME: L-Tryptophan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.089878
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: CAS 73-22-3
CH$LINK: CHEMSPIDER 8707
CH$LINK: PUBCHEM CID:1148
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021418

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 1.260
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 115
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-78f68b1fae52ebe10593
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  103.0551 64 74
  105.0684 31 36
  115.0534 866 999
  116.0489 29 33
  116.0596 90 104
  117.0584 562 648
  118.0644 671 774
  118.0916 34 39
  127.0529 44 51
  128.051 22 25
  130.0653 211 243
  131.0738 35 40
  132.0825 60 69
  140.0492 22 25
  141.0536 36 42
  142.0645 289 333
  143.0717 350 404
  144.0776 46 53
//