ACCESSION: MSBNK-RIKEN-PR310826
RECORD_TITLE: N-Fructosyl phenylalanine; 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$NAME: N-Fructosyl phenylalanine
CH$COMPOUND_CLASS: N-Fructosyl amino acids
CH$FORMULA: C₁₅H₂₁NO₇
CH$EXACT_MASS: 327.333
CH$SMILES: O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H21NO7/c17-7-11-12(18)13(19)15(22,23-11)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)
CH$LINK: INCHIKEY FAVRCIXPIVJIPN-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 2.33
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 328.1388

PK$SPLASH: splash10-03di-1749000000-50ab0a6c590f3652a421
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  84.04652 24.0 43
  87.03376 17.0 30
  91.05263 21.0 37
  97.02886 74.0 131
  99.04847 29.0 51
  102.04152 18.0 32
  103.05755 26.0 46
  105.07619 31.0 55
  107.04939 21.0 37
  108.05252 21.0 37
  120.04621 25.0 44
  120.08059 43.0 76
  120.14288 16.0 28
  127.031 31.0 55
  130.0569 20.0 35
  131.04918 18.0 32
  132.07791 17.0 30
  132.08386 28.0 50
  132.09128 24.0 43
  133.09564 19.0 34
  143.06264 20.0 35
  143.07303 18.0 32
  143.08362 33.0 59
  144.05994 21.0 37
  144.08383 55.0 98
  145.08784 17.0 30
  154.07675 21.0 37
  155.66354 17.0 30
  161.07397 20.0 35
  162.09048 50.0 89
  165.05876 16.0 28
  166.07921 60.0 106
  166.09326 23.0 41
  167.06583 27.0 48
  167.09734 24.0 43
  170.08133 16.0 28
  178.08365 16.0 28
  182.09711 24.0 43
  198.08943 20.0 35
  219.95486 16.0 28
  234.10812 18.0 32
  264.11343 19.0 34
  264.12921 59.0 105
  265.121 43.0 76
  292.08444 16.0 28
  292.11557 143.0 254
  292.13 19.0 34
  292.92108 17.0 30
  292.95941 25.0 44
  293.11493 20.0 35
  293.13474 47.0 83
  293.28192 20.0 35
  310.12982 563.0 999
  311.10922 25.0 44
  311.11685 58.0 103
  311.13666 59.0 105
  312.13861 19.0 34
  328.12088 43.0 76
  328.14215 233.0 413
//