ACCESSION: MSBNK-RIKEN-PR311042
RECORD_TITLE: PyroglutamylIsoleucine (isomer of 1006); 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$NAME: PyroglutamylIsoleucine (isomer of 1006)
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C₁₁H₁₈N₂O₄
CH$EXACT_MASS: 242.275
CH$SMILES: O=C(O)C(NC(=O)C1NC(=O)CC1)C(C)CC
CH$IUPAC: InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)
CH$LINK: INCHIKEY MKCVLTRITQNGQI-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 3.7
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 243.1354

PK$SPLASH: splash10-0006-1950000000-708362e8cd46b16e83e4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  84.04422 24.0 242
  86.09715 34.0 343
  110.19978 29.0 293
  124.9931 19.0 192
  128.0545 17.0 172
  129.06206 18.0 182
  133.0963 31.0 313
  138.12102 17.0 172
  141.06567 25.0 252
  158.073 25.0 252
  160.06602 55.0 555
  169.90544 20.0 202
  172.1172 17.0 172
  197.13068 47.0 474
  198.13489 18.0 182
  225.13232 21.0 212
  240.99774 44.0 444
  243.12779 52.0 525
  243.14101 99.0 999
//