ACCESSION: MSBNK-RIKEN-PR300801
RECORD_TITLE: Cyclo(proline-leucine); 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: registered in RIKEN PlaSMA

CH$NAME: Cyclo(proline-leucine)
CH$COMPOUND_CLASS: Alpha amino acids and derivatives
CH$FORMULA: C₁₁H₁₈N₂O₂
CH$EXACT_MASS: 210.277
CH$SMILES: CC(C)CC1N=C(O)C2CCCN2C1=O
CH$IUPAC: InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
CH$LINK: INCHIKEY SZJNCZMRZAUNQT-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 4.02605
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 211.1441043

PK$SPLASH: splash10-00di-9300000000-b25a5a2d88def21ca6ef
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  68.04548 31.0 31
  70.06602 1000.0 999
  71.0668 71.0 71
  71.82156 31.0 31
  72.04399 167.0 167
  72.04791 154.0 154
  74.04582 47.0 47
  84.08637 27.0 27
  86.09711 35.0 35
  86.10223 47.0 47
  94.06345 28.0 28
  96.08031 113.0 113
  98.05592 85.0 85
  98.06197 385.0 385
  98.06756 137.0 137
  99.06348 49.0 49
  99.71181 28.0 28
  108.0812 38.0 38
  112.0253 33.0 33
  114.09606 71.0 71
  125.07263 39.0 39
  126.07602 33.0 33
  137.07069 44.0 44
  137.07899 33.0 33
  138.11458 25.0 25
  138.13045 333.0 333
  139.13567 30.0 30
  154.07477 112.0 112
  155.07597 35.0 35
  155.15799 80.0 80
  182.13441 33.0 33
  183.14423 39.0 39
  183.15483 28.0 28
  183.16724 42.0 42
  193.25632 27.0 27
  211.14017 57.0 57
  211.14757 110.0 110
//