MassBank Record: RP000503



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

ACCESSION: RP000503
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-014l-5900000000-de968e4e330d185cf0d1 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 53.0019 324 3 53.0383 184 1 63.0225 138 1 65.0381 3770 36 66.0336 500 4 67.0418 800 7 74.0233 7214 69 77.0384 3238 31 78.0417 330 3 79.0539 830 7 80.05 112 1 82.0506 130 1 89.0381 1274 12 90.0462 2668 25 91.0539 104338 999 92.0575 6896 66 93.0571 776 7 95.0493 894 8 101.0383 148 1 102.0458 144 1 103.0543 3344 32 104.0495 592 5 105.0442 326 3 105.0697 2464 23 109.0635 258 2 115.0543 38558 369 116.0609 4504 43 117.0572 24168 231 117.0687 7100 67 118.0651 86670 829 119.0684 7706 73 127.0535 552 5 128.0495 624 5 128.0619 318 3 129.0562 148 1 130.0651 6838 65 131.0692 840 8 132.0806 5558 53 133.0845 382 3 134.0595 290 2 140.05 466 4 141.0573 350 3 142.0649 6008 57 143.0725 15398 147 144.0791 4794 45 145.065 742 7 146.0604 2802 26 147.0632 206 1 155.0604 898 8 157.0759 162 1 158.0817 166 1 159.0921 814 7 160.0755 250 2 170.06 1840 17 //