ACCESSION: MSBNK-NAIST-KNA00635
RECORD_TITLE: L-Tryptophan; LC-ESI-ITFT; MS2; m/z:429.15; 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 13.961258 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 225.094284
MS$FOCUSED_ION: PRECURSOR_M/Z 429.15

PK$SPLASH: splash10-004i-0090000000-d81c86eceee1c9824b02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  128.039780 5.114364 2
  130.121414 44.282486 17
  142.127319 23.724556 9
  159.125504 22.951113 9
  173.225555 4.549006 2
  195.151016 4.604688 2
  203.146317 776.905212 297
  225.094284 2616.069824 999
  385.393097 9.064389 3
  410.745850 3.994503 2
//