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MassBank Record: PR311057

Glutamyltyrosine; LC-ESI-QTOF; MS2

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

ACCESSION: PR311057
RECORD_TITLE: Glutamyltyrosine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2

CH$NAME: Glutamyltyrosine
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C14H18N2O6
CH$EXACT_MASS: 310.306
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)
CH$LINK: INCHIKEY VVLXCWVSSLFQDS-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.36
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1239

PK$SPLASH: splash10-02ar-0902000000-1d8bf346b56d96edd493
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  81.07143 20.0 4
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  85.04743 42.0 9
  91.05122 60.0 13
  91.06469 21.0 5
  92.05794 19.0 4
  93.07394 24.0 5
  95.04514 36.0 8
  95.04983 134.0 29
  96.04872 20.0 4
  96.05486 35.0 8
  107.04606 19.0 4
  109.33958 20.0 4
  109.40269 19.0 4
  112.48478 17.0 4
  114.60693 18.0 4
  119.02003 18.0 4
  119.04913 507.0 110
  119.05863 94.0 20
  119.07202 20.0 4
  120.0454 21.0 5
  120.05219 20.0 4
  120.06346 17.0 4
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  121.06576 37.0 8
  123.02049 31.0 7
  123.04364 915.0 198
  124.04656 17.0 4
  124.05046 45.0 10
  127.78097 18.0 4
  128.98439 30.0 6
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  130.04852 144.0 31
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  136.04535 21.0 5
  136.05493 33.0 7
  136.07684 2543.0 551
  136.09126 18.0 4
  137.07335 117.0 25
  137.08237 208.0 45
  138.08638 20.0 4
  144.04308 17.0 4
  146.06409 63.0 14
  147.03752 141.0 31
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  165.03853 34.0 7
  165.05553 2462.0 533
  166.0564 203.0 44
  166.07005 39.0 8
  166.63834 17.0 4
  167.04785 21.0 5
  167.06447 18.0 4
  170.04997 22.0 5
  174.09499 25.0 5
  182.06125 21.0 5
  182.08057 4614.0 999
  183.08463 428.0 93
  184.09563 42.0 9
  200.08012 18.0 4
  202.06714 21.0 5
  202.07973 136.0 29
  202.08833 266.0 58
  202.1032 52.0 11
  203.09169 39.0 8
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  249.09422 30.0 6
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  294.08774 189.0 41
  294.09875 243.0 53
  295.10208 27.0 6
  295.11182 61.0 13
  296.1134 18.0 4
  311.08032 21.0 5
  311.12018 4135.0 895
//

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