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MassBank Record: BML01095

Tyrosine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01095
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0666
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-8ad3daedf408bb879de2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  106.0423 69 8
  106.4527 23 3
  107.0488 83 10
  108.5559 20 2
  119.0512 1771 213
  119.0803 44 5
  119.0889 30 4
  119.102 42 5
  119.4995 20 2
  136.0761 310 37
  162.0514 24 3
  163.0397 3368 404
  163.0752 114 14
  163.0945 27 3
  163.1298 33 4
  163.1583 45 5
  163.2274 38 5
  163.294 22 3
  163.4411 30 4
  163.5873 20 2
  163.7091 22 3
  164.0121 22 3
  180.0662 8325 999
//

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