MassBank Record: UA005701



 L-Tryptophan; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA005701
RECORD_TITLE: L-Tryptophan; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 57

CH$NAME: L-Tryptophan CH$NAME: (2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12N2O2 CH$EXACT_MASS: 204.0899 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.050 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 205.0973 MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0z00000000-49a27fb4f22ee6fcbf2f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0237 C2H4NO2+ 1 74.0237 -0.03 91.0542 C7H7+ 1 91.0542 -0.79 115.0542 C9H7+ 1 115.0542 -0.12 117.0573 C8H7N+ 1 117.0573 -0.11 117.0698 C9H9+ 1 117.0699 -0.26 118.0651 C8H8N+ 1 118.0651 -0.28 130.0651 C9H8N+ 1 130.0651 -0.46 132.0807 C9H10N+ 1 132.0808 -0.47 142.0651 C10H8N+ 1 142.0651 0.09 143.0729 C10H9N+ 1 143.073 -0.14 144.0808 C10H10N+ 1 144.0808 -0.06 146.06 C9H8NO+ 1 146.06 -0.3 159.0916 C10H11N2+ 1 159.0917 -0.63 160.0756 C10H10NO+ 1 160.0757 -0.3 170.0599 C11H8NO+ 1 170.06 -0.74 188.0706 C11H10NO2+ 1 188.0706 0 205.0973 C11H13N2O2+ 1 205.0972 0.81 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 74.0237 156276.5 25 91.0542 159333 25 115.0542 297269.1 48 117.0573 170074.1 27 117.0698 243445.1 39 118.0651 3636693 589 130.0651 314204.6 50 132.0807 819472.6 132 142.0651 365623.2 59 143.0729 594535.8 96 144.0808 1520704.5 246 146.06 6159154.5 999 159.0916 656113.2 106 160.0756 133205.7 21 170.0599 565460.3 91 188.0706 5842647 947 205.0973 61594.4 9 //