ACCESSION: MSBNK-RIKEN-PR300781
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$SPLASH: splash10-00ds-9400000000-ad342eaf6fd10f4256c0
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.04364 26.0 26
  56.05091 19.0 19
  69.06935 27.0 27
  70.06605 871.0 870
  71.0647 21.0 21
  71.07365 28.0 28
  72.04668 296.0 296
  72.08025 22.0 22
  73.05015 41.0 41
  82.06343 49.0 49
  83.06932 20.0 20
  83.79406 25.0 25
  86.08956 25.0 25
  86.09756 132.0 132
  93.05593 32.0 32
  94.05553 48.0 48
  94.06354 20.0 20
  95.07732 21.0 21
  96.07852 26.0 26
  98.03101 38.0 38
  98.05033 63.0 63
  98.06131 1000.0 999
  99.06123 23.0 23
  99.06741 22.0 22
  110.06773 19.0 19
  112.02681 27.0 27
  114.08757 146.0 146
  114.098 55.0 55
  115.09843 34.0 34
  122.0905 27.0 27
  123.07333 26.0 26
  123.09595 32.0 32
  125.068 18.0 18
  126.04465 18.0 18
  126.07452 38.0 38
  127.08362 32.0 32
  135.84354 21.0 21
  137.06917 19.0 19
  138.05434 25.0 25
  138.11504 18.0 18
  138.1288 521.0 520
  139.12184 21.0 21
  151.05812 19.0 19
  151.12407 21.0 21
  151.13176 32.0 32
  152.07138 21.0 21
  153.06224 26.0 26
  154.07297 123.0 123
  154.08002 49.0 49
  155.07658 22.0 22
  166.12296 21.0 21
  169.93575 18.0 18
  178.11696 20.0 20
  183.12204 18.0 18
  183.15662 51.0 51
  209.12508 29.0 29
  211.14185 201.0 201
//