MassBank Record: KNA00696



 4-Hydroxy-L-proline; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00696
RECORD_TITLE: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 4.811598 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 130.050934
PK$SPLASH: splash10-01q9-0974210000-296abc972246f36d1b73 PK$NUM_PEAK: 519 PK$PEAK: m/z int. rel.int. 100.272452 693.138794 1 102.219193 701.828369 1 103.920096 3571.483887 6 103.935309 724.618286 1 104.927907 1153.018311 2 105.500859 775.625610 1 105.848326 710.231689 1 105.935822 3517.758545 6 106.663222 761.294312 1 106.943702 1342.443604 2 109.159147 848.785278 2 111.049337 948.138184 2 111.165723 767.884155 1 112.040226 2933.714111 5 112.983606 1226.317017 2 112.984286 1148.505127 2 112.985421 38954.375000 70 112.987463 1115.941040 2 113.149876 828.669067 1 114.307488 806.169556 1 114.587151 692.319092 1 114.951622 10690.402344 19 116.065924 856.454590 2 119.099360 824.531860 1 122.218310 775.448730 1 122.827620 742.346069 1 123.946503 1542.349854 3 125.416809 792.955566 1 126.096493 909.318848 2 126.099435 843.749023 2 126.225000 918.729736 2 127.798915 907.418945 2 128.032612 1133.154541 2 128.035075 24896.449219 45 128.036718 898.989014 2 129.038343 1416.999756 3 129.335731 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