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MassBank Record: BML01101

Tyrosine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01101
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: Tyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.073893
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
CH$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)
CH$LINK: CAS 55520-40-6
CH$LINK: CHEMSPIDER 1121
CH$LINK: PUBCHEM CID:1153
CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50859040

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.389
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0666
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-11b03eb52e4fa28ecb47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  104.0268 42 14
  106.0458 38 13
  109.3821 27 9
  118.9996 25 9
  119.0498 2930 999
  119.0801 105 36
  119.1021 21 7
  119.1498 34 12
  123.8884 36 12
  134.0559 80 27
  134.0642 54 18
  136.0709 35 12
  152.7821 42 14
  162.0553 28 10
  163.0387 805 274
  163.0756 43 15
  163.0867 30 10
  180.0684 357 122
//

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