ACCESSION: MSBNK-RIKEN-PR310822
RECORD_TITLE: N-Fructosyl isoleucylglutamate; 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$NAME: N-Fructosyl isoleucylglutamate
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C₁₇H₃₀N₂O₁₀
CH$EXACT_MASS: 422.431
CH$SMILES: O=C(O)CCC(NC(=O)C(NCC1(O)(OCC(O)C(O)C1(O)))C(C)CC)C(=O)O
CH$IUPAC: InChI=1S/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)
CH$LINK: INCHIKEY OJDUYMYADCXNAN-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 2.07
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 423.1994

PK$SPLASH: splash10-0229-2357900000-b030323b7c5a175742a9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.04711 25.0 168
  86.10384 36.0 241
  130.05109 16.0 107
  161.11226 31.0 208
  164.09973 20.0 134
  192.10564 17.0 114
  208.069 17.0 114
  210.11949 22.0 148
  228.08716 25.0 168
  237.961 20.0 134
  261.14706 36.0 241
  292.1431 16.0 107
  338.1633 22.0 148
  339.14496 18.0 121
  339.16 18.0 121
  340.15106 39.0 261
  359.19977 20.0 134
  369.17365 49.0 329
  387.18063 16.0 107
  405.17923 62.0 416
  421.22153 16.0 107
  423.19955 149.0 999
//