ACCESSION: MSBNK-RIKEN-PR310825
RECORD_TITLE: N-Fructosyl isoleucine; 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$NAME: N-Fructosyl isoleucine
CH$COMPOUND_CLASS: N-Fructosyl amino acids
CH$FORMULA: C₁₂H₂₃NO₇
CH$EXACT_MASS: 293.316
CH$SMILES: O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC
CH$IUPAC: InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
CH$LINK: INCHIKEY VYGRYVGDPYFVCA-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 1.99
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1445

PK$SPLASH: splash10-004i-1290000000-f26bee7a40a8bedc48ca
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
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  88.0363 47.0 19
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  96.08407 31.0 13
  97.02422 39.0 16
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  97.05465 26.0 11
  98.02988 22.0 9
  98.05215 49.0 20
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  98.09595 61.0 25
  99.04147 27.0 11
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  112.0298 30.0 12
  112.04012 105.0 43
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  132.10204 185.0 75
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  144.10341 85.0 35
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  145.10027 25.0 10
  145.10854 17.0 7
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  248.1418 46.0 19
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  249.15376 25.0 10
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  276.11823 55.0 22
  276.14539 2460.0 999
//