ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 5833
CH$LINK: COMPTOX DTXSID1023730

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
//