ACCESSION: MSBNK-Washington_State_Univ-BML01191
RECORD_TITLE: L-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 0.171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 1.260
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 118
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-0900000000-902225ab41c61da39133
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0536 124 117
  117.0606 30 28
  117.0692 45 42
  118.065 1059 999
  118.0935 22 21
  118.1009 28 26
  127.0545 32 30
  130.0613 23 22
  130.0663 33 31
  132.0796 196 185
  142.0665 86 81
  143.0735 126 119
  144.0792 325 307
  145.0072 31 29
  146.0597 1019 961
  146.0943 30 28
  159.0912 101 95
  170.0575 163 154
  188.0712 86 81
//