MassBank Record: KNA00236



 L-Glutamine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure


ACCESSION: KNA00236
RECORD_TITLE: L-Glutamine; 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

CH$NAME: L-Glutamine CH$NAME: L-2-Aminoglutaramic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H10N2O3 CH$EXACT_MASS: 146.06914 CH$SMILES: NC(=O)CC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 CH$LINK: CAS 56-85-9 CH$LINK: CHEBI 18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G CH$LINK: PUBCHEM 3364
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.678478 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 147.076263
PK$SPLASH: splash10-0002-0900000000-47e3e94a4387c53e0bd6 PK$NUM_PEAK: 101 PK$PEAK: m/z int. rel.int. 100.111848 124659.406250 4 101.070744 62153.074219 2 102.033748 76501.554688 2 102.054776 57826.410156 2 110.019746 91625.820313 3 111.020036 23546.404297 1 129.127480 21891.558594 1 130.023729 18065.865234 1 130.045015 31259.339844 1 130.047536 104464.750000 3 130.048377 77311.343750 2 130.049778 5930324.500000 174 130.052019 91217.289063 3 130.054540 23595.650391 1 131.053091 288050.875000 8 137.132305 93924.265625 3 139.982321 75214.546875 2 141.958810 224716.468750 7 146.560554 28140.556641 1 146.900975 36469.285156 1 146.983404 49526.164063 1 146.987107 19145.447266 1 147.017742 38770.687500 1 147.045019 102752.914063 3 147.057818 17374.167969 1 147.059166 17970.695313 1 147.060513 24315.974609 1 147.061187 19177.005859 1 147.062534 19143.123047 1 147.064892 32293.648438 1 147.065903 59571.097656 2 147.066914 25204.240234 1 147.067924 50557.343750 1 147.068935 24608.205078 1 147.070619 120396.164063 4 147.073651 579678.437500 17 147.076346 33992580.000000 999 147.078705 500976.375000 15 147.080726 69379.921875 2 147.082074 121106.671875 4 147.083422 44842.593750 1 147.084096 43192.800781 1 147.085443 25364.615234 1 147.086117 62356.910156 2 147.088139 39576.246094 1 147.089487 27100.386719 1 147.091508 34452.601563 1 147.092856 29141.298828 1 147.094204 26871.638672 1 147.096226 23778.101563 1 147.098922 17821.349609 1 147.103640 17621.699219 1 147.107347 92773.945313 3 147.134986 37798.480469 1 147.165668 18313.601563 1 147.169377 53890.371094 2 147.252032 43322.214844 1 147.594866 26430.687500 1 148.073241 80628.312500 2 148.076644 26862.974609 1 148.079367 1708841.875000 50 148.081750 27420.105469 1 149.022561 95654.710938 3 149.079961 77998.312500 2 154.990068 17756.394531 1 155.142526 44136.027344 1 158.002552 146425.671875 4 158.096003 51831.417969 2 158.960868 103816.625000 3 163.132671 173425.406250 5 167.012526 17307.617188 1 167.033320 24185.169922 1 169.058113 24189.332031 1 170.095866 51695.148438 2 171.149125 1219399.500000 36 172.152025 64942.226563 2 174.127584 511896.906250 15 175.130548 24793.626953 1 179.063200 74459.632813 2 182.985263 419716.093750 12 186.955984 63015.492188 2 187.126060 202925.781250 6 190.992536 29283.439453 1 195.122110 18504.705078 1 199.179842 129439.015625 4 220.111375 26053.580078 1 223.063237 149281.578125 4 233.173966 22392.343750 1 247.000178 22651.550781 1 279.157671 22013.755859 1 282.221186 32968.023438 1 293.145864 740858.187500 22 294.147646 27511.878906 1 299.181639 27620.501953 1 347.063016 23451.621094 1 391.284356 703566.312500 21 392.286254 105257.890625 3 426.356690 30304.000000 1 436.339497 28559.339844 1 537.351958 166523.156250 5 538.353297 30458.966797 1 //