MassBank Record: RP000302



 L-Tyrosine; 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: RP000302
RECORD_TITLE: L-Tyrosine; 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 3

CH$NAME: L-Tyrosine CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H11NO3 CH$EXACT_MASS: 181.07389 CH$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: 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 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 0.709 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.0807 MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812 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: splash10-00rg-4900000000-757ad30000f681dafbe3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 64.0869 84 8 65.0381 218 21 69.0574 48 4 74.0231 42 4 77.0386 366 35 78.0551 64 6 91.0539 10302 999 92.0572 640 62 93.0703 344 33 94.0773 90 8 95.0487 4040 391 96.0524 266 25 100.0864 112 10 103.0548 432 41 106.0654 76 7 107.0494 126 12 107.0689 102 9 108.0807 66 6 109.0632 204 19 117.0063 104 10 118.0643 158 15 119.0491 4538 440 121.0659 162 15 123.0441 6540 634 124.047 416 40 125.0443 64 6 136.0756 9042 876 137.0574 100 9 137.0784 776 75 147.0439 2820 273 148.0478 430 41 165.0545 3736 362 //