ACCESSION: MSBNK-NAIST-KNA00455
RECORD_TITLE: L-(-)-Proline; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Proline
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 147-85-3
CH$LINK: CHEBI 17203
CH$LINK: KEGG C00148
CH$LINK: KNAPSACK C00001388
CH$LINK: NIKKAJI J9.117K
CH$LINK: PUBCHEM 3448
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.178638 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 116.070488

PK$SPLASH: splash10-014i-0900000000-6bc9b4e775be37fa18d9
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  100.111848 96924.812500 2
  102.033553 112137.414063 2
  110.019746 34357.316406 1
  115.708478 44766.667969 1
  115.939924 27382.021484 1
  115.948413 65087.585938 1
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  116.007864 28023.056641 1
  116.029816 64475.593750 1
  116.048704 282247.156250 5
  116.051302 44798.128906 1
  116.052247 38197.042969 1
  116.054608 28153.318359 1
  116.055553 32546.412109 1
  116.057442 31628.806641 1
  116.058859 53871.980469 1
  116.059804 99050.304688 2
  116.061221 38470.238281 1
  116.062638 39667.125000 1
  116.063110 28511.220703 1
  116.063818 71733.351563 1
  116.064527 113765.695313 2
  116.064999 82038.023438 2
  116.066416 351955.406250 6
  116.067125 196179.125000 4
  116.068306 441102.531250 8
  116.069251 428954.062500 8
  116.070432 54160388.000000 999
  116.071849 294891.593750 5
  116.072321 601107.687500 11
  116.073266 151952.500000 3
  116.074211 316276.000000 6
  116.075628 69769.859375 1
  116.076337 104769.343750 2
  116.076809 107226.304688 2
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  116.079408 31137.748047 1
  116.080353 47160.003906 1
  116.081298 99377.445313 2
  116.082479 30939.490234 1
  116.083188 28997.263672 1
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  116.085314 31232.048828 1
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  116.111069 62051.812500 1
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//