MassBank Record: PB000417



 Tryptophan; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000417
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-1c32b0f03d6d382e25e9 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 65.039 91.488 8 74.024 173.099 16 89.037 87.070 7 90.045 47.563 3 91.055 1934.243 192 93.035 89.669 7 103.057 179.597 16 105.072 152.827 14 115.054 3286.550 327 116.058 580.377 57 117.060 2928.395 291 118.066 10000.000 999 119.069 205.848 19 121.031 184.016 17 127.053 281.481 27 128.052 226.901 21 130.066 1395.192 138 131.072 143.210 13 132.081 1484.081 147 140.050 111.501 10 141.058 51.202 4 142.066 1270.955 126 143.075 3100.455 309 144.081 1014.425 100 145.067 107.342 9 146.062 1273.294 126 149.025 101.365 9 155.061 114.360 10 159.093 152.567 14 170.061 310.331 30 //