ACCESSION: MSBNK-RIKEN-PR310823
RECORD_TITLE: N-Fructosyl glutamylphenylalanine; 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$NAME: N-Fructosyl glutamylphenylalanine
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C₂₀H₂₈N₂O₁₀
CH$EXACT_MASS: 456.448
CH$SMILES: OC1COC(O)(CNC(CCC(O)=O)C(=O)NC(CC2=CC=CC=C2)C(O)=O)C(O)C1O
CH$IUPAC: InChI=1S/C20H28N2O10/c23-14-9-32-20(31,17(27)16(14)26)10-21-12(6-7-15(24)25)18(28)22-13(19(29)30)8-11-4-2-1-3-5-11/h1-5,12-14,16-17,21,23,26-27,31H,6-10H2,(H,22,28)(H,24,25)(H,29,30)
CH$LINK: INCHIKEY RTCOMQOZOQQHTG-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 3.16
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 457.1835

PK$SPLASH: splash10-0a4i-0322900000-8c1a552d0a5837245f62
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  97.03547 18.0 49
  114.05749 17.0 46
  120.07735 37.0 100
  130.04848 22.0 60
  131.04692 17.0 46
  166.09048 20.0 54
  174.05791 42.0 114
  185.17258 23.0 62
  186.09109 46.0 125
  196.15544 25.0 68
  197.12149 21.0 57
  208.04956 19.0 52
  208.06047 121.0 328
  218.08163 23.0 62
  232.10533 16.0 43
  246.14934 22.0 60
  274.09732 20.0 54
  305.71381 19.0 52
  373.12915 49.0 133
  373.1485 51.0 138
  374.1489 20.0 54
  376.16827 16.0 43
  385.13507 32.0 87
  403.14664 47.0 128
  414.26849 42.0 114
  421.13498 18.0 49
  421.1582 36.0 98
  422.14166 39.0 106
  422.17288 32.0 87
  439.16943 52.0 141
  439.19678 24.0 65
  457.1405 41.0 111
  457.18109 368.0 999
//