MassBank Record: KNA00491



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


ACCESSION: KNA00491
RECORD_TITLE: L-Glutamine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.706115 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 145.061432
PK$SPLASH: splash10-0002-0933201000-1bb2dd874f8c3ad45008 PK$NUM_PEAK: 556 PK$PEAK: m/z int. rel.int. 100.623372 1075.738647 1 101.072058 16400.162109 18 102.055961 1455.783569 2 103.920096 5109.926270 6 104.525171 878.031250 1 107.391412 790.583740 1 107.829880 793.774658 1 108.684506 1033.656372 1 109.036646 789.959717 1 109.040733 4175.194336 5 109.940961 743.172852 1 110.432416 771.049683 1 110.963823 799.345337 1 112.964776 751.932739 1 112.983832 2671.006104 3 112.985421 60616.808594 68 112.987236 971.563477 1 113.988828 927.609009 1 114.951622 6470.051270 7 115.042254 825.339478 1 116.773143 750.406616 1 116.920856 878.770630 1 117.090390 712.477173 1 118.009228 973.190674 1 118.160021 765.411621 1 120.018142 756.575684 1 123.197255 892.746094 1 123.267039 718.278198 1 123.951717 857.857422 1 123.952500 777.639526 1 124.024491 711.727539 1 126.667439 842.902222 1 127.034536 856.143921 1 127.046980 1042.825317 1 127.048333 2086.704834 2 127.049686 798.933594 1 127.051039 40113.398438 45 127.701525 789.378418 1 127.780902 768.841187 1 128.035075 15517.517578 17 128.054237 1271.278320 1 129.038066 1091.958130 1 129.282948 771.793091 1 131.938498 1104.030151 1 132.029596 1265.557373 1 136.450398 740.568726 1 137.802837 821.391602 1 139.006578 1753.456299 2 139.508619 682.958252 1 140.813088 748.978149 1 141.967688 823.167358 1 143.889470 1385.179443 2 144.970334 1818.284668 2 145.031032 4967.195801 6 145.032682 788.061035 1 145.035322 1260.361938 1 145.049843 1771.244385 2 145.052813 4251.060059 5 145.054464 2428.435547 3 145.056774 53533.214844 60 145.058754 20080.550781 22 145.061395 894443.375000 999 145.064036 17963.164063 20 145.066016 3317.064697 4 145.067337 9120.051758 10 145.070308 5040.439941 6 145.071628 965.035645 1 145.072949 2055.987305 2 145.074600 2172.708984 2 145.076250 761.919922 1 145.079882 1386.739746 2 145.085495 864.553955 1 145.091768 4867.390137 5 145.152873 2029.171875 2 145.890149 951.887573 1 146.045414 4329.166016 5 146.058420 3177.783691 4 146.061755 1237.618042 1 146.064756 38215.769531 43 146.067424 1599.373779 2 147.065422 4257.646973 5 147.674155 783.051880 1 147.988273 799.302734 1 149.410313 756.643066 1 151.982923 1185.440308 1 153.959215 878.416260 1 156.866165 819.418823 1 156.894750 1579.380493 2 159.776834 1078.684814 1 159.893276 802.360474 1 160.935048 731.624756 1 164.567206 1113.881470 1 166.984661 787.599121 1 167.043382 1087.282227 1 167.979742 836.387451 1 168.013887 682.692017 1 168.014710 681.665771 1 169.019442 3041.954346 3 169.977513 1474.693726 2 171.034999 3835.279785 4 171.993237 2775.097900 3 173.104037 1438.603149 2 174.427842 822.091309 1 174.894042 810.628052 1 174.917641 1159.158325 1 177.982749 1153.234375 1 178.529064 1056.990723 1 178.993263 4235.818848 5 179.977276 928.310059 1 181.037979 7465.079102 8 181.040280 661.561401 1 181.899796 868.881958 1 181.974442 908.808716 1 181.975834 893.501465 1 183.035096 1551.073608 2 183.462988 776.232910 1 183.497735 849.207520 1 183.969674 10837.199219 12 183.992305 1442.343262 2 184.529124 1908.038818 2 186.045835 1221.462402 1 187.029690 3567.222900 4 188.013575 958.029541 1 189.025375 9205.555664 10 191.436423 799.813354 1 192.786158 841.797363 1 198.980534 1386.204590 2 199.964151 2460.396484 3 199.988193 3996.372559 4 200.995989 2744.128662 3 204.993376 945.932983 1 206.987979 10802.596680 12 207.972131 8745.119141 10 207.988565 937.820068 1 208.056587 3549.645996 4 208.117835 731.062134 1 213.048537 2408.534424 3 214.913125 1451.259644 2 215.024479 20514.281250 23 216.990592 810.219116 1 217.737118 806.328125 1 217.930278 3971.971191 4 222.952815 906.286499 1 223.818889 765.402588 1 224.988114 1022.731079 1 224.998316 2870.491699 3 227.959055 2233.365234 2 228.042962 848.179810 1 229.013520 3620.108887 4 231.935298 911.265625 1 232.923449 1475.624878 2 233.034978 1543.824951 2 233.315496 773.260986 1 233.938208 1482.999268 2 234.956891 3483.387939 4 235.191134 681.003540 1 235.967175 8863.209961 10 236.517365 828.534180 1 237.958144 939.223145 1 241.457583 788.237671 1 241.987977 1759.895264 2 242.024253 5414.691895 6 242.163740 918.784302 1 242.880865 853.998779 1 243.028251 2764.772705 3 243.798840 712.700195 1 244.003221 3137.690430 4 244.033469 837.287231 1 244.985519 4294.943848 5 245.993441 2005.977539 2 246.935000 2349.019775 3 246.996594 848.186279 1 247.411485 803.185669 1 248.938266 1137.739136 1 249.960251 2219.338867 2 250.941221 1458.628662 2 251.144124 892.495117 1 251.296838 1004.640625 1 252.992775 1102.586426 1 253.225577 918.750244 1 257.004643 878.695557 1 259.014558 1024.783081 1 259.053153 6949.325684 8 261.029816 1903.394775 2 264.991303 1326.020996 1 265.007603 3613.914551 4 265.010049 3966.898438 4 265.990848 1197.486206 1 266.924364 911.311768 1 266.986993 1133.305176 1 267.970510 1169.579102 1 269.554643 812.586182 1 270.612941 812.500977 1 270.977486 922.777100 1 274.880657 1055.046875 1 275.018474 982.472046 1 275.309952 873.316772 1 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1487.930711 931.886475 1 //