MassBank Record: RP000303



 L-Tyrosine; 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: RP000303
RECORD_TITLE: L-Tyrosine; 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 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 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 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: splash10-0006-9000000000-7df51cc3cf722e47f099 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 51.0228 88 1 59.0484 66 1 65.038 13128 268 66.0423 660 13 67.0536 1270 25 69.034 102 2 75.0233 76 1 77.0382 10192 208 79.0543 562 11 81.0332 260 5 81.0706 560 11 82.0737 90 1 90.0462 96 1 91.0539 48902 999 92.0574 2846 58 93.0693 78 1 94.0419 512 10 94.0657 62 1 95.0489 13718 280 96.0523 550 11 103.054 278 5 105.0447 2128 43 107.0488 3204 65 109.0651 382 7 117.0542 184 3 118.0656 230 4 119.0491 936 19 120.0572 68 1 123.0442 486 9 136.0741 90 1 //