MassBank Record: PB000418



 Tryptophan; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000418
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-2900000000-3cbedaee9e938c7636bd PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 65.039 438.734 42 74.024 100.712 9 77.038 449.152 43 79.053 56.144 4 89.039 1346.877 133 90.046 797.592 78 91.055 6520.808 651 92.058 171.326 16 93.056 108.815 9 95.052 35.886 2 101.040 126.179 11 102.046 177.114 16 103.057 864.733 85 104.054 140.649 13 105.071 309.081 29 106.064 55.565 4 113.039 62.511 5 114.047 151.647 14 115.054 10000.000 999 116.058 1871.853 186 117.058 6930.602 692 118.066 3762.227 375 119.067 104.764 9 126.046 82.769 7 127.054 266.829 25 128.050 562.598 55 129.052 103.027 9 130.066 2492.331 248 131.071 251.201 24 132.081 381.432 37 140.052 378.538 36 141.058 331.655 32 142.066 1855.067 184 143.075 2292.643 228 144.080 175.956 16 146.059 57.880 4 155.063 62.511 5 158.087 34.728 2 //