ACCESSION: MSBNK-RIKEN-PR310827
RECORD_TITLE: N-Fructosyl 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-3

CH$NAME: N-Fructosyl tyrosine
CH$COMPOUND_CLASS: N-Fructosyl amino acids
CH$FORMULA: C₁₅H₂₁NO₈
CH$EXACT_MASS: 343.332
CH$SMILES: O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))CC2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)
CH$LINK: INCHIKEY QLJKHQIODQKMNW-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 1.82
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 344.1332

PK$SPLASH: splash10-004i-0419000000-80acab6577b79101c054
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.02929 23.0 110
  85.03045 22.0 106
  107.05181 16.0 77
  119.05608 21.0 101
  136.07602 19.0 91
  137.01836 24.0 115
  147.04984 32.0 154
  148.07898 23.0 110
  151.09683 18.0 86
  179.0771 16.0 77
  181.09563 22.0 106
  187.13368 33.0 158
  199.98122 20.0 96
  212.96806 27.0 130
  280.11545 18.0 86
  284.10666 16.0 77
  298.13129 17.0 82
  308.07053 23.0 110
  308.1062 33.0 158
  311.12744 17.0 82
  326.12466 208.0 999
  326.14349 48.0 231
  327.12576 39.0 187
  331.05588 18.0 86
  344.11942 25.0 120
  344.13599 80.0 384
//