ACCESSION: MSBNK-NAIST-KNA00025
RECORD_TITLE: L-Valine; 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
COMMENT: [Spectral] L-Valine (exact mass = 117.07898) and L-Homocysteine (exact mass = 135.0354) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: L-Valine
CH$NAME: 2-Amino-3-methylbutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: CHEBI 16414
CH$LINK: KEGG C00183
CH$LINK: KNAPSACK C00001398
CH$LINK: NIKKAJI J9.179K
CH$LINK: PUBCHEM 3483
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40883233

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 5.460055 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 118.086182

PK$SPLASH: splash10-014r-0900000000-619d80cc41221405e0bd
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  117.714878 64228.363281 1
  117.961568 92773.593750 1
  118.019184 121071.484375 2
  118.021848 43332.460938 1
  118.030325 45972.007813 1
  118.031051 58806.332031 1
  118.032989 4506247.000000 59
  118.034927 42599.972656 1
  118.044616 76743.875000 1
  118.063756 240043.437500 3
  118.065453 44560.632813 1
  118.067633 42957.757813 1
  118.068360 54691.039063 1
  118.070541 43175.062500 1
  118.073449 70789.046875 1
  118.074903 68996.101563 1
  118.075631 52048.402344 1
  118.076115 51806.867188 1
  118.077327 63803.066406 1
  118.078054 69368.882813 1
  118.079023 115073.156250 2
  118.079751 131440.484375 2
  118.080478 116077.578125 2
  118.081205 154965.234375 2
  118.082174 332696.562500 4
  118.084113 860400.562500 11
  118.086294 75997064.000000 999
  118.088234 1015420.187500 13
  118.089930 335342.656250 4
  118.092354 208430.546875 3
  118.093809 97655.453125 1
  118.094778 71807.843750 1
  118.095748 59202.152344 1
  118.096475 39238.046875 1
  118.097202 101635.703125 1
  118.098899 66596.179688 1
  118.099626 40167.691406 1
  118.101566 50781.757813 1
  118.103020 45261.347656 1
  118.104475 55646.332031 1
  118.107384 38683.507813 1
  118.108597 226569.937500 3
  118.111263 47326.894531 1
  118.127752 90545.851563 1
  118.150551 39193.726563 1
  118.153220 139835.390625 2
  118.210976 108340.851563 1
  118.459228 64542.199219 1
  119.034826 61110.945313 1
  119.082921 137011.593750 2
  119.087339 51900.375000 1
  119.089303 4400599.000000 58
  119.091266 58721.019531 1
  120.027364 48420.132813 1
  120.089980 159655.750000 2
  133.072246 1356096.750000 18
  134.044828 604625.437500 8
  135.035224 316756.187500 4
  135.583435 44818.253906 1
  135.888709 64171.441406 1
  135.959649 86865.703125 1
  135.991096 49843.035156 1
  136.014763 165649.531250 2
  136.020456 40486.718750 1
  136.026748 46284.664063 1
  136.028546 46761.929688 1
  136.029445 39070.656250 1
  136.030344 41295.183594 1
  136.031543 46218.589844 1
  136.032742 45358.425781 1
  136.033641 74945.500000 1
  136.034540 101469.398438 1
  136.035439 94196.617188 1
  136.036338 124078.625000 2
  136.037537 249308.968750 3
  136.038436 159859.578125 2
  136.039935 595341.375000 8
  136.042632 58034532.000000 763
  136.045030 710549.812500 9
  136.047128 231241.031250 3
  136.048327 192015.625000 3
  136.050125 160479.937500 2
  136.051924 69943.500000 1
  136.053123 52750.796875 1
  136.054322 40375.910156 1
  136.056120 70553.554688 1
  136.057919 49007.140625 1
  136.070210 156621.250000 2
  136.093898 67001.710938 1
  136.125391 93656.601563 1
  136.196816 76123.703125 1
  136.503864 51352.511719 1
  137.039232 78707.695313 1
  137.041656 232741.062500 3
  137.045596 2132875.250000 28
  138.038246 1988526.375000 26
  138.046211 115785.820313 2
  139.049463 109109.679688 1
  141.958171 44842.925781 1
  145.097007 60751.050781 1
  148.042615 120417.382813 2
  149.022904 66612.960938 1
  155.053504 48113.222656 1
  163.132671 47425.449219 1
  171.149125 1452735.750000 19
  172.976261 53167.648438 1
  174.127584 302151.687500 4
  182.984796 55828.289063 1
  187.125577 99967.156250 1
  194.117473 905086.375000 12
  199.179842 87459.679688 1
  222.111688 208070.750000 3
  224.127985 323214.593750 4
  269.062817 3486385.750000 46
  270.065138 104379.062500 1
  271.057054 125743.140625 2
  279.157671 44723.390625 1
  280.210780 111465.656250 1
  285.056123 43345.691406 1
  307.038376 52885.539063 1
  350.251546 68663.835938 1
  391.284356 1579226.000000 21
  392.286254 251495.609375 3
  394.277967 53856.980469 1
  420.091122 50413.722656 1
  436.341219 99826.937500 1
  508.363166 1675543.000000 22
  509.364873 276341.843750 4
  526.318429 347459.031250 5
  527.321092 81608.101563 1
//