ACCESSION: MSBNK-NAIST-KNA00045
RECORD_TITLE: L-Asparagine; 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$NAME: L-Asparagine
CH$NAME: 2-Aminosuccinamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 70-47-3
CH$LINK: CHEBI 17196
CH$LINK: KEGG C00152
CH$LINK: KNAPSACK C00001341
CH$LINK: NIKKAJI J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID10883220

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 4.576637 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.060654

PK$SPLASH: splash10-001i-0900000000-6fb96f5aa291359dba29
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  100.112037 109349.968750 3
  106.049643 180167.906250 5
  110.019964 52245.128906 1
  112.050382 294384.406250 8
  116.034066 256725.718750 7
  129.127757 23243.029297 1
  132.616743 29810.009766 1
  132.912047 37329.652344 1
  132.980669 46593.148438 1
  133.011087 33735.812500 1
  133.033981 124920.625000 4
  133.037169 19637.406250 1
  133.041807 22884.919922 1
  133.044125 28862.234375 1
  133.046444 20177.882813 1
  133.048184 28310.769531 1
  133.049923 77467.437500 2
  133.051082 47116.468750 1
  133.052242 34374.160156 1
  133.053401 78988.562500 2
  133.055141 116529.320313 3
  133.056011 187077.546875 5
  133.058330 609603.375000 17
  133.060649 35243040.000000 999
  133.062678 639935.500000 18
  133.064708 140530.484375 4
  133.065578 181822.203125 5
  133.066737 73760.281250 2
  133.067897 76656.539063 2
  133.069637 37881.449219 1
  133.071087 75156.476563 2
  133.072536 27304.453125 1
  133.074276 19842.445313 1
  133.077466 22315.416016 1
  133.078336 19415.480469 1
  133.080655 27036.037109 1
  133.087615 126629.515625 4
  133.110238 37801.437500 1
  133.140992 52502.261719 1
  133.209500 42072.164063 1
  133.506787 28936.125000 1
  134.044535 706944.250000 20
  134.057141 74821.593750 2
  134.061245 27494.380859 1
  134.063591 1266064.750000 36
  134.065643 22441.419922 1
  135.064276 82126.171875 2
  137.132002 52487.726563 1
  139.981695 44886.132813 1
  141.958171 172525.390625 5
  147.076346 178339.812500 5
  149.023248 168662.546875 5
  155.142891 65817.085938 2
  158.002927 495264.937500 14
  158.096003 44663.207031 1
  158.961247 93977.375000 3
  163.132671 201595.812500 6
  170.096285 74857.039063 2
  171.138130 33252.480469 1
  171.146165 23135.410156 1
  171.149125 1367695.125000 39
  171.152086 22076.515625 1
  172.152452 65918.132813 2
  174.127584 525166.125000 15
  175.130548 17869.734375 1
  178.107101 17950.066406 1
  179.063200 74002.937500 2
  182.985263 323241.312500 9
  186.955984 82525.640625 2
  187.126060 199283.265625 6
  190.992536 23667.085938 1
  199.180373 160096.750000 5
  203.023543 37612.832031 1
  220.111375 21585.181641 1
  223.063237 373623.656250 11
  223.092816 25199.158203 1
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  233.173966 37144.636719 1
  265.108006 21785.173828 1
  265.114529 1796823.375000 51
  265.120237 21911.628906 1
  266.116986 60391.386719 2
  279.158552 30509.697266 1
  282.220291 25156.576172 1
  289.070615 35472.460938 1
  318.024368 26426.412109 1
  319.032652 40333.195313 1
  365.226078 19808.228516 1
  391.272660 18846.173828 1
  391.284356 1293988.125000 37
  392.286254 255641.156250 7
  393.289058 20441.683594 1
  409.252866 18844.107422 1
  421.124121 23888.177734 1
  426.356690 43812.203125 1
  436.339497 37766.398438 1
  451.085243 60228.410156 2
  523.336586 654388.625000 19
  524.339807 111142.539063 3
//