ACCESSION: MSBNK-UFZ-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$LINK: CHEBI
16828
CH$LINK: KEGG
C00078
CH$LINK: PUBCHEM
CID:6305
CH$LINK: INCHIKEY
QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: CHEMSPIDER
6066
CH$LINK: COMPTOX
DTXSID5021419
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-00kk-0900000000-49a27fb4f22ee6fcbf2f
PK$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
//
