ACCESSION: MSBNK-NAIST-KNA00241
RECORD_TITLE: L-Tryptophan; LC-ESI-ITFT; MS2; m/z:188.07; POS
DATE: 2016.01.19 (Created 2009.11.17, 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 POSITIVE
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 13.973803 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 146.010406
MS$FOCUSED_ION: PRECURSOR_M/Z 188.07

PK$SPLASH: splash10-0002-0900000000-a050919a36b995d34553
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  88.036636 174.762146 1
  117.104401 79.113075 1
  118.137863 1426.802002 9
  142.096390 1323.491089 9
  144.165390 16718.302734 108
  146.010406 154055.312500 999
  160.060226 818.932922 5
  170.058640 5357.442871 35
//