MassBank Record: KNA00065



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


ACCESSION: KNA00065
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$CHROMATOGRAPHY: RETENTION_TIME 4.670423 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 147.076294
PK$SPLASH: splash10-0002-0900000000-79283391c985f8286677 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 100.111848 121315.171875 4 101.070744 79867.875000 3 101.095891 25626.396484 1 102.033748 94760.492188 3 102.054776 35922.355469 1 102.114976 17666.808594 1 110.019746 68545.093750 2 111.020036 17843.416016 1 129.127480 24993.078125 1 130.008328 16141.436523 1 130.024009 17165.433594 1 130.043895 15823.690430 1 130.044735 22873.703125 1 130.045296 21521.705078 1 130.047536 66623.132813 2 130.049778 5237272.000000 169 130.052019 71775.664063 2 130.054540 29770.818359 1 130.075834 17004.015625 1 131.053091 253616.640625 8 137.132305 100897.789063 3 139.982321 68278.484375 2 141.958810 204529.515625 7 143.778937 18270.833984 1 146.560554 25694.091797 1 146.587034 16013.811523 1 146.905683 31428.386719 1 146.983068 39821.503906 1 147.019426 29242.955078 1 147.045019 92443.695313 3 147.047040 16924.601563 1 147.049061 16567.371094 1 147.053776 16186.727539 1 147.054450 20347.201172 1 147.055797 23904.656250 1 147.060513 26318.875000 1 147.061187 28806.501953 1 147.063882 31990.046875 1 147.064892 52668.078125 2 147.065903 31775.314453 1 147.066914 22490.679688 1 147.067924 64599.871094 2 147.068935 69640.726563 2 147.070956 159162.750000 5 147.073314 392345.781250 13 147.076346 31040368.000000 999 147.078031 387483.062500 12 147.079042 431902.500000 14 147.081063 66491.156250 2 147.082074 181258.531250 6 147.084096 69881.781250 2 147.086117 47834.914063 2 147.088139 59381.824219 2 147.089487 22334.781250 1 147.090161 19087.912109 1 147.090835 21772.251953 1 147.091508 25019.326172 1 147.096226 19045.570313 1 147.097574 20240.718750 1 147.098922 19100.994141 1 147.107684 97319.148438 3 147.133300 32395.289063 1 147.169377 45290.355469 1 147.247307 36477.078125 1 147.594866 24982.386719 1 148.073241 102057.570313 3 148.076304 16069.291992 1 148.079367 1531125.250000 49 148.081069 19622.800781 1 148.082090 23612.597656 1 149.022561 114883.765625 4 149.079961 99181.687500 3 150.488504 18019.142578 1 155.142891 68744.804688 2 156.076374 18849.222656 1 158.002552 387010.656250 12 158.096003 58281.339844 2 158.961247 112472.453125 4 163.132671 217922.281250 7 167.033727 29586.132813 1 169.057698 17646.949219 1 170.096285 63122.531250 2 171.138130 41663.343750 1 171.149125 1292279.500000 42 171.152509 16687.578125 1 172.152025 70497.750000 2 174.127584 556269.625000 18 175.118729 34582.484375 1 175.130548 34690.191406 1 179.063200 81905.539063 3 182.985263 394797.281250 13 186.955984 98769.726563 3 187.126060 188250.687500 6 190.992536 33977.402344 1 195.122110 17388.320313 1 199.029134 18805.652344 1 199.179842 171081.187500 6 199.987228 19577.050781 1 203.222581 62148.214844 2 220.111375 28375.433594 1 223.063237 321670.718750 10 233.173966 36149.171875 1 277.199902 19807.453125 1 279.158552 27556.988281 1 282.220291 30930.931641 1 293.145864 693348.687500 22 294.147646 18888.937500 1 391.284356 1054250.750000 34 392.286254 175270.703125 6 423.269010 15552.165039 1 426.356690 37972.160156 1 436.339497 44699.820313 1 537.351958 180887.671875 6 538.353297 40432.867188 1 //