ACCESSION: MSBNK-RIKEN-PR309141
RECORD_TITLE: N-Fructosyl gamma-glutamyl-S-methylcysteine; 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$NAME: N-Fructosyl gamma-glutamyl-S-methylcysteine
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C₁₅H₂₆N₂O₁₀S
CH$EXACT_MASS: 426.442
CH$SMILES: CSCC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C15H26N2O10S/c1-28-5-8(14(24)25)17-10(19)3-2-7(13(22)23)16-6-15(26)12(21)11(20)9(18)4-27-15/h7-9,11-12,16,18,20-21,26H,2-6H2,1H3,(H,17,19)(H,22,23)(H,24,25)
CH$LINK: INCHIKEY OXQONDBZMLPJFL-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 2.12
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 425.1235

PK$SPLASH: splash10-004i-0974800000-b60e18cf45ee33dbf32e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  84.04777 16.0 31
  99.99897 18.0 35
  100.00515 86.0 167
  111.05055 17.0 33
  113.07134 17.0 33
  119.0134 16.0 31
  119.02097 25.0 48
  123.05314 25.0 48
  125.07316 16.0 31
  138.0433 16.0 31
  140.03276 21.0 41
  141.05518 18.0 35
  143.04077 92.0 178
  144.04721 36.0 70
  155.03505 27.0 52
  155.04633 54.0 105
  157.06357 38.0 74
  165.0645 18.0 35
  177.04321 24.0 47
  180.25249 16.0 31
  183.03723 18.0 35
  196.95064 18.0 35
  215.06235 36.0 70
  215.06981 142.0 275
  216.06657 34.0 66
  217.95271 16.0 31
  227.07321 22.0 43
  249.04219 17.0 33
  249.05251 20.0 39
  263.07153 88.0 171
  264.07196 21.0 41
  264.08441 56.0 109
  265.06317 18.0 35
  269.07104 16.0 31
  292.00204 17.0 33
  335.0932 220.0 427
  336.09262 28.0 54
  359.08765 26.0 50
  407.10529 24.0 47
  425.12091 515.0 999
//