ACCESSION: MSBNK-RIKEN-PR300821
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$SPLASH: splash10-00di-9400000000-299af61e81653e357c22
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.02306 22.0 22
  69.0548 22.0 22
  70.05324 21.0 21
  70.06712 1000.0 999
  71.0536 19.0 19
  71.06538 35.0 35
  71.07427 48.0 48
  72.04527 280.0 280
  72.08066 40.0 40
  73.0479 16.0 16
  81.07527 19.0 19
  83.06856 15.0 15
  84.07808 16.0 16
  86.09693 147.0 147
  87.09813 20.0 20
  95.07008 23.0 23
  96.03946 25.0 25
  96.04557 19.0 19
  96.07706 15.0 15
  96.08193 56.0 56
  98.06072 520.0 519
  99.04444 18.0 18
  99.06705 18.0 18
  110.06075 24.0 24
  112.09222 30.0 30
  114.06586 15.0 15
  114.08339 17.0 17
  114.09265 160.0 160
  115.0955 37.0 37
  122.08687 17.0 17
  127.08312 34.0 34
  127.09322 15.0 15
  138.12921 244.0 244
  139.12682 58.0 58
  139.13702 34.0 34
  141.03401 15.0 15
  141.1093 27.0 27
  151.12543 24.0 24
  152.07198 19.0 19
  153.06523 45.0 45
  154.0428 19.0 19
  154.06639 54.0 54
  154.08014 108.0 108
  155.07262 17.0 17
  155.15164 33.0 33
  182.12975 16.0 16
  183.13962 31.0 31
  183.15555 54.0 54
  194.11589 36.0 36
  205.58067 21.0 21
  211.1433 17.0 17
  211.15413 16.0 16
//