ACCESSION: MSBNK-NAIST-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$LINK: PUBCHEM 3364
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID1023100

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
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  147.089487 22334.781250 1
  147.090161 19087.912109 1
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  147.096226 19045.570313 1
  147.097574 20240.718750 1
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  147.133300 32395.289063 1
  147.169377 45290.355469 1
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  148.073241 102057.570313 3
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  148.079367 1531125.250000 49
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  149.022561 114883.765625 4
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  163.132671 217922.281250 7
  167.033727 29586.132813 1
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  171.138130 41663.343750 1
  171.149125 1292279.500000 42
  171.152509 16687.578125 1
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  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
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  277.199902 19807.453125 1
  279.158552 27556.988281 1
  282.220291 30930.931641 1
  293.145864 693348.687500 22
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  391.284356 1054250.750000 34
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  537.351958 180887.671875 6
  538.353297 40432.867188 1
//