ACCESSION: MSBNK-RIKEN-PR311157
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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$NAME: Tyrosine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.191
CH$SMILES: O=C(O)C(N)CC1=CC=C(O)C=C1
CH$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: INCHIKEY OUYCCCASQSFEME-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 1.79
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 182.0811

PK$SPLASH: splash10-014r-0900000000-812dd732b125569d03fb
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.02893 20.0 14
  77.04035 40.0 29
  81.07052 18.0 13
  86.09242 17.0 12
  91.03532 20.0 14
  91.04898 76.0 54
  91.05456 160.0 115
  95.04883 61.0 44
  97.97234 20.0 14
  100.92776 21.0 15
  103.0505 24.0 17
  107.05145 40.0 29
  108.04677 24.0 17
  118.76956 18.0 13
  119.03678 22.0 16
  119.04734 309.0 221
  119.05541 49.0 35
  120.05276 51.0 37
  121.06582 20.0 14
  123.04359 625.0 448
  136.01907 17.0 12
  136.05522 26.0 19
  136.06528 107.0 77
  136.07622 1394.0 999
  137.07233 40.0 29
  137.08075 17.0 12
  137.09277 22.0 16
  139.94894 22.0 16
  141.96065 20.0 14
  145.93289 19.0 14
  147.0433 478.0 343
  147.05241 56.0 40
  148.0522 27.0 19
  164.01656 17.0 12
  165.05605 1117.0 800
  165.51657 17.0 12
  165.68909 20.0 14
  166.04617 36.0 26
  166.05185 84.0 60
  166.06633 47.0 34
  166.71054 18.0 13
  169.43295 23.0 16
  172.87848 46.0 33
  181.92715 21.0 15
  182.06168 21.0 15
  182.082 559.0 401
//