ACCESSION: MSBNK-RIKEN-PR311146
RECORD_TITLE: Isodityrosine (not validated); 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-3

CH$NAME: Isodityrosine (not validated)
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₈H₂₀N₂O₆
CH$EXACT_MASS: 360.366
CH$SMILES: O=C(O)C(N)CC2=CC=C(OC=1C=C(C=CC=1(O))CC(N)C(=O)O)C=C2
CH$IUPAC: InChI=1S/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)
CH$LINK: INCHIKEY FWZXNPNHUWFOCM-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 3.98
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 361.1407

PK$SPLASH: splash10-0002-0934000000-299995e27b2d80cbf92a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  96.08263 23.0 149
  112.07365 21.0 136
  120.05418 18.0 117
  136.08113 18.0 117
  145.04922 76.0 493
  146.05104 25.0 162
  146.06259 27.0 175
  147.06332 30.0 195
  148.03874 154.0 999
  166.08516 16.0 104
  166.09491 40.0 259
  172.03989 17.0 110
  181.07994 24.0 156
  190.0508 18.0 117
  190.06142 17.0 110
  194.08372 18.0 117
  223.72137 16.0 104
  255.0739 20.0 130
  255.11398 23.0 149
  263.11746 52.0 337
  286.09891 20.0 130
  298.76605 16.0 104
  299.1395 45.0 292
  299.15897 24.0 156
  300.15396 34.0 221
  301.10779 18.0 117
  301.1192 26.0 169
  302.12534 17.0 110
  317.13235 30.0 195
  317.14984 71.0 461
  317.16235 18.0 117
  318.15372 17.0 110
  344.14117 17.0 110
  346.13956 21.0 136
//