ACCESSION: MSBNK-NAIST-KNA00457
RECORD_TITLE: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z:117.07; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.193468 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 70.953430
MS$FOCUSED_ION: PRECURSOR_M/Z 117.07

PK$SPLASH: splash10-00di-9000000000-873ee03b61d1ffcae70f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.944984 6711.863770 309
  70.953430 21698.650391 999
  71.906021 67.716049 3
  98.880295 72.536522 3
  107.012115 17.064610 1
  117.009872 25.270401 1
//