ACCESSION: MSBNK-RIKEN-PR311142
RECORD_TITLE: Cyclo(leucylprolyl); 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-1

CH$NAME: Cyclo(leucylprolyl)
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₁H₁₈N₂O₂
CH$EXACT_MASS: 210.277
CH$SMILES: O=C1NC(C(=O)N2CCCC12)CC(C)C
CH$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 4.03
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 211.1441

PK$SPLASH: splash10-03di-2290000000-195ab369c9c8a749d41a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  57.0224 26.0 3
  58.03424 46.0 6
  70.06644 779.0 94
  71.06048 21.0 3
  71.07086 17.0 2
  72.04346 73.0 9
  73.04928 17.0 2
  76.18185 20.0 2
  81.07106 26.0 3
  82.06372 26.0 3
  86.07727 19.0 2
  86.08885 35.0 4
  86.09772 814.0 98
  87.10557 41.0 5
  88.09718 21.0 3
  97.07099 20.0 2
  98.04576 24.0 3
  98.06178 468.0 57
  98.09949 21.0 3
  99.07214 20.0 2
  105.06773 25.0 3
  109.41988 21.0 3
  110.06449 49.0 6
  114.08335 49.0 6
  114.09072 215.0 26
  115.09753 22.0 3
  116.83611 19.0 2
  124.93388 23.0 3
  124.96906 27.0 3
  126.13315 17.0 2
  127.0645 20.0 2
  127.08781 112.0 14
  127.09538 29.0 4
  127.13 33.0 4
  138.12955 500.0 60
  139.08284 18.0 2
  139.12877 21.0 3
  140.59216 24.0 3
  150.10585 30.0 4
  152.23625 18.0 2
  154.07516 17.0 2
  155.07677 44.0 5
  155.15599 71.0 9
  155.52405 27.0 3
  159.31522 18.0 2
  160.61227 25.0 3
  165.13785 20.0 2
  166.12424 32.0 4
  166.14136 49.0 6
  167.12979 51.0 6
  167.14684 25.0 3
  168.13882 25.0 3
  169.10326 17.0 2
  169.69298 30.0 4
  183.12325 24.0 3
  183.13547 60.0 7
  183.15302 354.0 43
  184.15131 38.0 5
  185.38641 18.0 2
  186.64304 19.0 2
  194.10768 22.0 3
  194.11969 68.0 8
  207.05327 18.0 2
  210.43922 17.0 2
  211.10742 23.0 3
  211.14511 8271.0 999
  211.16728 28.0 3
  211.18491 19.0 2
//