ACCESSION: MSBNK-NAIST-KNA00298
RECORD_TITLE: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS2; m/z:133.07; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 4-Hydroxy-L-proline
CH$NAME: L-Hydroxyproline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: OC(C1)CC(N1)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
CH$LINK: CAS 51-35-4
CH$LINK: CHEBI 18240
CH$LINK: KEGG C01015
CH$LINK: KNAPSACK C00001370
CH$LINK: NIKKAJI J148.015D
CH$LINK: PUBCHEM 4260
CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N

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 4.820187 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 87.022873
MS$FOCUSED_ION: PRECURSOR_M/Z 133.07

PK$SPLASH: splash10-000i-9000000000-59edfed4387af678c85b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  68.118301 29.203030 14
  68.943451 63.825188 30
  86.028580 664.284363 315
  87.022873 2105.338623 999
  87.959976 7.172108 3
  97.004623 3.609194 2
  114.980865 87.709641 42
//