ACCESSION: MSBNK-NAIST-KNA00633
RECORD_TITLE: L-Tryptophan; LC-ESI-ITFT; MS2; m/z:203.08; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Tryptophan
CH$NAME: Tryptophan
CH$NAME: (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$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)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 16828
CH$LINK: KEGG C00078
CH$LINK: KNAPSACK C00001396
CH$LINK: NIKKAJI J9.181B
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5021419

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.952498 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 159.087616
MS$FOCUSED_ION: PRECURSOR_M/Z 203.08

PK$SPLASH: splash10-0a4i-0900000000-27633a4f7ecfac45c730
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.020683 10.740562 2
  73.921829 112.834229 22
  78.871391 6.211179 1
  115.932159 1871.623291 369
  128.077698 15.449105 3
  129.070740 5.151212 1
  130.046204 46.694565 9
  131.954742 8.661892 2
  141.977707 838.555664 165
  157.150421 24.629492 5
  159.087616 5068.979004 999
  173.052353 110.280571 22
  185.067795 28.702539 6
  186.150330 457.865051 90
//