ACCESSION: MSBNK-NAIST-KNA00037
RECORD_TITLE: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS; 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
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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//