ACCESSION: MSBNK-RIKEN-PR310824
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 1.98
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 294.1558

PK$SPLASH: splash10-004i-0190000000-417ed3024a1d39ac1804
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  69.03316 30.0 15
  81.03683 23.0 12
  85.02905 17.0 9
  85.08762 33.0 17
  86.09703 88.0 44
  87.03154 22.0 11
  88.03582 70.0 35
  97.03387 46.0 23
  99.03583 18.0 9
  101.02315 24.0 12
  111.04214 46.0 23
  112.03733 86.0 43
  113.04412 21.0 11
  123.03964 16.0 8
  127.03476 16.0 8
  128.11024 25.0 13
  129.11214 20.0 10
  132.10081 18.0 9
  132.1058 53.0 27
  143.05652 21.0 11
  144.1041 79.0 40
  152.09995 48.0 24
  152.10629 21.0 11
  153.10675 18.0 9
  161.07066 45.0 23
  165.10548 17.0 9
  170.11772 17.0 9
  174.10162 50.0 25
  182.117 22.0 11
  194.11832 33.0 17
  203.85292 16.0 8
  212.11781 68.0 34
  212.12724 254.0 128
  213.13351 23.0 12
  220.08749 16.0 8
  230.11096 21.0 11
  230.13661 540.0 272
  230.15112 84.0 42
  231.14203 76.0 38
  232.12991 16.0 8
  248.15376 26.0 13
  248.16039 42.0 21
  249.15826 20.0 10
  258.1236 136.0 69
  258.13803 467.0 235
  258.15002 104.0 52
  259.13858 138.0 70
  259.15494 34.0 17
  260.13391 22.0 11
  262.05093 17.0 9
  276.14648 1983.0 999
  276.1666 153.0 77
  277.1496 223.0 112
  278.15399 26.0 13
  278.16238 17.0 9
  294.1604 374.0 188
  294.18881 23.0 12
//