ACCESSION: MSBNK-RIKEN-PR311145
RECORD_TITLE: Phenyl-butyryl-glutamine; 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$NAME: Phenyl-butyryl-glutamine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₅H₂₀N₂O₄
CH$EXACT_MASS: 292.335
CH$SMILES: O=C(O)C(NC(=O)CCCC1=CC=CC=C1)CCC(=O)N
CH$IUPAC: InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)
CH$LINK: INCHIKEY XKQKXKRCMAJADR-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 2.88
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 293.1505

PK$SPLASH: splash10-0002-0930000000-778573de76bc9ca07ba4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  84.07732 16.0 5
  84.0827 42.0 14
  88.62749 17.0 6
  91.0496 86.0 29
  91.05508 90.0 30
  92.05679 41.0 14
  119.05071 339.0 115
  120.04576 21.0 7
  121.04165 20.0 7
  121.06198 21.0 7
  122.09077 24.0 8
  122.80305 20.0 7
  129.103 33.0 11
  130.08755 42.0 14
  143.11464 27.0 9
  147.04482 2948.0 999
  147.10356 27.0 9
  147.11409 234.0 79
  148.03781 144.0 49
  148.04897 87.0 29
  148.05768 40.0 14
  149.05338 25.0 8
  149.06174 20.0 7
  165.68651 20.0 7
  173.09668 17.0 6
  180.09357 16.0 5
  200.60793 25.0 8
  201.95468 26.0 9
  230.12143 254.0 86
  231.12834 16.0 5
  247.14867 69.0 23
  275.11975 18.0 6
  275.15399 23.0 8
  276.1568 16.0 5
  293.12421 17.0 6
  293.15167 1369.0 464
//