MassBank Record: RP000502



 L-Tryptophan; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP000502
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 5

CH$NAME: L-Tryptophan CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C11H12N2O2 CH$EXACT_MASS: 204.08988 CH$SMILES: c1ccc2c(c1)c(c[nH]2)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$LINK: CHEBI 57912 CH$LINK: KEGG D00020 CH$LINK: PUBCHEM CID:6305 CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N CH$LINK: CHEMSPIDER 6066
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.369 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.07 MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000b-0900000000-5dbca1fce586b034ed43 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 74.0232 10186 85 77.0381 142 1 86.0027 142 1 91.0539 750 6 98.0684 138 1 115.0545 490 4 116.036 126 1 117.0569 446 3 117.0696 1428 12 118.065 21784 183 119.0681 1744 14 130.0655 1468 12 131.0703 276 2 132.0802 6368 53 133.0852 496 4 142.0641 2160 18 143.0725 3014 25 144.0804 21928 184 145.0842 2106 17 146.0596 118798 999 147.063 11254 94 159.0912 14266 119 160.075 1478 12 160.0947 1600 13 170.0596 16504 138 171.0625 1446 12 188.07 109762 923 //