ACCESSION: MSBNK-RIKEN-PR311048
RECORD_TITLE: Leucylvaline; 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-2

CH$NAME: Leucylvaline
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C₁₁H₂₂N₂O₃
CH$EXACT_MASS: 230.308
CH$SMILES: O=C(O)C(NC(=O)C(N)CC(C)C)C(C)C
CH$IUPAC: InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
CH$LINK: INCHIKEY MDSUKZSLOATHMH-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 2.66
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 231.1713

PK$SPLASH: splash10-0019-9360000000-0897e814e29fc1d7d134
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  49.99518 17.0 44
  72.08 56.0 143
  72.08518 19.0 49
  86.08336 23.0 59
  86.09443 379.0 971
  86.09844 153.0 392
  87.0928 20.0 51
  87.10212 17.0 44
  114.99349 26.0 67
  116.0748 41.0 105
  117.07269 18.0 46
  118.0772 20.0 51
  118.08673 38.0 97
  119.05489 18.0 46
  129.10075 20.0 51
  132.10362 22.0 56
  185.16714 36.0 92
  186.18082 17.0 44
  214.15286 23.0 59
  230.15712 34.0 87
  231.14319 22.0 56
  231.17001 390.0 999
  231.18996 21.0 54
//