MassBank Record: UA005601



 L-Tyrosine; 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: UA005601
RECORD_TITLE: L-Tyrosine; 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 56

CH$NAME: L-Tyrosine CH$NAME: (2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H11NO3 CH$EXACT_MASS: 181.0739 CH$SMILES: c1cc(ccc1C[C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 CH$LINK: CAS 60-18-4 CH$LINK: CHEBI 58315 CH$LINK: KEGG D00022 CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: CHEMSPIDER 5833
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.483 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.0813 MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812 MS$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: splash10-00kr-2900000000-e7ea6e1b478adba5204f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.12 95.0491 C6H7O+ 1 95.0491 -0.22 103.0542 C8H7+ 1 103.0542 -0.16 107.0491 C7H7O+ 1 107.0491 0.02 109.0648 C7H9O+ 1 109.0648 0.11 118.0651 C8H8N+ 1 118.0651 0.17 119.0492 C8H7O+ 1 119.0491 0.18 123.0441 C7H7O2+ 1 123.0441 0.12 136.0757 C8H10NO+ 1 136.0757 -0.18 147.0441 C9H7O2+ 1 147.0441 -0.03 165.0546 C9H9O3+ 1 165.0546 0 182.0812 C9H12NO3+ 1 182.0812 0.4 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 91.0542 2144258.2 495 95.0491 853226.1 197 103.0542 65688.7 15 107.0491 87744.5 20 109.0648 73764.7 17 118.0651 83117.9 19 119.0492 1870978.5 432 123.0441 2132444 492 136.0757 4324439 999 147.0441 719091.8 166 165.0546 1650409.4 381 182.0812 215890 49 //