MassBank Record: KNA00296



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

ACCESSION: KNA00296
RECORD_TITLE: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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 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 4.809180 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.065231
PK$SPLASH: splash10-001i-0900000000-24da2762733feb193bd1 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 100.111848 118504.898438 2 102.033553 88931.093750 2 110.019746 40012.527344 1 131.625970 41079.953125 1 131.917683 49124.117188 1 131.986108 67400.382813 1 131.989259 27393.945313 1 132.015900 60408.382813 1 132.031659 29666.976563 1 132.032806 24452.416016 1 132.037391 25432.603516 1 132.038824 244095.812500 5 132.041976 26019.884766 1 132.047708 34513.121094 1 132.048281 31201.904297 1 132.050574 29316.230469 1 132.051721 34344.480469 1 132.052294 33369.476563 1 132.053727 45949.093750 1 132.054587 64239.953125 1 132.055160 51995.117188 1 132.056307 32840.867188 1 132.056880 40838.351563 1 132.058027 87660.203125 2 132.060320 247785.328125 5 132.062613 406799.093750 8 132.065193 47942348.000000 999 132.067487 463924.218750 10 132.070067 256280.953125 5 132.071213 82125.828125 2 132.072360 106941.820313 2 132.073220 24672.228516 1 132.074940 52668.695313 1 132.076374 82356.929688 2 132.078381 30996.017578 1 132.079241 36569.808594 1 132.081821 24958.931641 1 132.082682 31768.787109 1 132.090137 26330.062500 1 132.091571 247800.000000 5 132.093004 27285.371094 1 132.098166 26380.314453 1 132.099313 30367.742188 1 132.114514 62483.945313 1 132.141193 28266.994141 1 132.144636 75820.671875 2 132.213238 53115.589844 1 132.506618 39660.816406 1 133.061809 43802.476563 1 133.068187 2200067.500000 46 134.068869 118938.453125 2 137.132002 46128.812500 1 139.981695 47785.699219 1 141.958171 217415.343750 5 149.022904 163713.828125 3 155.142526 26176.654297 1 158.002552 567532.750000 12 158.096003 46109.394531 1 158.960868 58007.269531 1 163.132671 123753.539063 3 170.095866 32288.755859 1 171.149125 1245203.750000 26 172.152025 36003.101563 1 174.127584 428334.968750 9 179.063200 38668.539063 1 182.984796 394015.125000 8 186.955501 38893.976563 1 187.126060 177183.765625 4 199.028604 26163.287109 1 199.179842 124376.890625 3 223.063237 76268.203125 2 233.173293 24359.152344 1 263.123308 728050.125000 15 264.125833 31244.013672 1 302.206154 27518.330078 1 391.282894 537593.375000 11 392.286254 91006.062500 2 522.340752 495817.125000 10 523.343371 81752.781250 2 //