MassBank Record: RP000512



 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: RP000512
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: 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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 2.399 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.0826 MS$FOCUSED_ION: PRECURSOR_M/Z 203.0826 MS$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$SPLASH: splash10-00di-9210000000-80ba97e31686c286bff0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 72.0094 460 126 74.0253 3630 999 116.0511 658 181 117.0539 74 20 130.0633 28 7 142.0666 190 52 157.0775 44 12 159.0931 142 39 162.0307 50 13 186.0548 52 14 203.0818 634 174 //