ACCESSION: MSBNK-RIKEN-PR309409
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 NEGATIVE
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 3.97
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 359.1248

PK$SPLASH: splash10-0f6t-0965000000-3264f3b9b8f1ae7a761e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  118.06513 22.0 57
  122.05647 46.0 118
  132.04474 101.0 260
  133.01382 27.0 70
  133.04863 37.0 95
  150.05661 109.0 281
  151.05754 35.0 90
  152.06155 15.0 39
  152.07225 206.0 530
  152.12706 25.0 64
  153.07063 16.0 41
  164.0679 16.0 41
  180.03439 17.0 44
  267.10895 16.0 41
  273.11777 32.0 82
  297.12625 388.0 999
  298.11731 16.0 41
  314.10736 16.0 41
  315.13608 155.0 399
  315.15366 17.0 44
  316.12521 33.0 85
  316.14258 36.0 93
  317.13354 35.0 90
  359.12134 69.0 178
  359.14792 17.0 44
//