MassBank Record: KNA00037



 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: KNA00037
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
COMMENT: [Spectral] 4-Hydroxy-L-proline (exact mass = 131.05824) and L-Threonine (exact mass = 119.05824) and Taurine (exact mass = 125.01466) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

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 4.792197 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.065445
PK$SPLASH: splash10-001i-0910000000-11bc88711671e682adcd PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 100.112037 54840.472656 1 102.054776 269008.718750 6 116.034066 23509.466797 1 120.042516 28137.583984 1 120.061647 36843.277344 1 120.063387 64668.550781 1 120.065623 5953399.000000 128 120.067363 75463.859375 2 120.069848 31148.101563 1 120.088488 28959.896484 1 121.068844 197964.093750 4 123.514804 23433.085938 1 126.019876 59521.992188 1 126.022014 5294726.500000 114 126.024152 70867.187500 2 126.026557 26876.546875 1 127.025222 93958.093750 2 128.017746 127719.421875 3 131.500555 38146.894531 1 131.501694 69710.039063 1 131.626255 38873.476563 1 131.918828 45239.492188 1 131.986108 70201.835938 2 131.989545 27140.732422 1 132.016473 57992.679688 1 132.039110 220975.140625 5 132.042836 36804.195313 1 132.043982 34656.593750 1 132.045702 31888.193359 1 132.046275 28756.527344 1 132.047995 29346.712891 1 132.048855 26862.859375 1 132.050288 38847.417969 1 132.051434 27934.613281 1 132.052581 68401.742188 1 132.053441 39279.582031 1 132.054300 30513.650391 1 132.054874 40286.460938 1 132.056307 55706.226563 1 132.056880 56645.062500 1 132.057740 119265.101563 3 132.060033 155418.031250 3 132.060893 229941.531250 5 132.062040 93768.390625 2 132.063187 482314.406250 10 132.065480 46516100.000000 999 132.067773 594508.812500 13 132.069493 146724.937500 3 132.070353 248658.484375 5 132.071500 75035.804688 2 132.072647 147267.375000 3 132.073794 38864.144531 1 132.074940 64163.058594 1 132.075514 42203.046875 1 132.076661 29765.134766 1 132.078381 58961.066406 1 132.080101 37101.609375 1 132.081248 23408.628906 1 132.081821 34701.082031 1 132.084115 36492.796875 1 132.084975 24635.978516 1 132.085549 25432.474609 1 132.086409 25824.250000 1 132.087556 34494.640625 1 132.089850 28558.195313 1 132.091857 221827.343750 5 132.093865 25747.109375 1 132.114227 54491.132813 1 132.141480 26354.671875 1 132.144923 75892.265625 2 132.212377 50480.113281 1 132.224150 28361.349609 1 132.506906 37954.117188 1 133.060649 186214.062500 4 133.061809 49248.312500 1 133.068477 2232923.000000 48 133.070797 33850.218750 1 134.044242 666914.687500 14 134.069162 126458.343750 3 137.132002 47731.300781 1 141.958490 41341.640625 1 143.048389 34821.839844 1 148.003496 109675.632813 2 149.022904 159878.796875 3 155.142891 50254.707031 1 158.002552 157319.593750 3 158.096003 29981.101563 1 163.132671 128401.101563 3 165.508233 23425.410156 1 170.095866 24710.884766 1 171.149125 1179145.625000 25 172.152025 45373.738281 1 173.494363 78988.593750 2 174.127584 453142.156250 10 179.063653 40469.222656 1 182.984796 89717.804688 2 186.955501 26856.136719 1 187.126060 163053.140625 4 199.180373 118637.773438 3 220.966925 24428.552734 1 223.063237 274083.062500 6 233.173966 27377.869141 1 237.011099 37739.074219 1 245.080111 1830473.250000 39 246.083265 26735.556641 1 251.037045 1188238.875000 26 253.031482 23611.617188 1 257.073640 30864.460938 1 257.075197 32673.564453 1 257.080647 4778474.000000 103 257.086097 47248.882813 1 258.074644 25539.376953 1 258.083259 184695.640625 4 259.058666 268885.937500 6 259.075206 93070.414063 2 263.123308 405044.062500 9 279.157671 29378.529297 1 282.221186 33027.320313 1 302.206154 28954.007813 1 370.094182 98016.234375 2 376.050047 105174.312500 2 382.094411 459148.031250 10 383.096604 23556.707031 1 391.284356 1150718.625000 25 392.286254 168095.156250 4 426.355027 35764.355469 1 436.339497 32038.681641 1 495.107749 117013.187500 3 501.062281 32693.927734 1 507.107633 579602.625000 12 508.112119 39502.187500 1 509.084878 23598.802734 1 509.104405 29575.972656 1 513.151063 79683.414063 2 522.340752 679109.625000 15 523.343371 119103.640625 3 620.121606 47154.539063 1 632.123772 176705.265625 4 638.164583 29058.828125 1 745.134788 23632.236328 1 757.137927 51509.074219 1 763.178856 24798.621094 1 882.153061 26261.136719 1 //