ACCESSION: MSBNK-NAIST-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$LINK: PUBCHEM 3364
CH$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 4.678478 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
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  147.096226 23778.101563 1
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  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
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  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
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  163.132671 173425.406250 5
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  170.095866 51695.148438 2
  171.149125 1219399.500000 36
  172.152025 64942.226563 2
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  179.063200 74459.632813 2
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  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
//