MassBank Record: PB000416



 Tryptophan; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //