ACCESSION: MSBNK-IPB_Halle-PB000416
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 253
COMMENT: CONFIDENCE confident structure

CH$NAME: Tryptophan
CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$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: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: KEGG C00078
CH$LINK: PUBCHEM CID:1148
CH$LINK: COMPTOX DTXSID0021418

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-9f9642c36e9b23a79341
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.072 120.025 11
  74.024 81.010 7
  87.045 74.101 6
  91.054 71.256 6
  115.055 161.749 15
  117.065 270.259 26
  118.067 2576.201 256
  119.069 38.879 2
  121.030 86.158 7
  127.055 41.453 3
  130.066 277.304 26
  132.081 964.128 95
  142.066 336.503 32
  143.075 387.575 37
  144.082 1980.276 197
  145.079 73.424 6
  146.061 10000.000 999
  147.065 189.791 17
  149.025 763.770 75
  159.094 1007.613 99
  160.082 143.055 13
  170.061 766.073 75
  188.073 2945.352 293
  189.078 75.456 6
//