ACCESSION: MSBNK-NAIST-KNA00499
RECORD_TITLE: L-Histidine; 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
COMMENT: [Spectral] L-Histidine (exact mass = 155.06948) and L-Arginine (exact mass = 174.11168) 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-Histidine
CH$NAME: (S)-alpha-Amino-1H-imidazole-4-propionic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H9N3O2
CH$EXACT_MASS: 155.06948
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS
71-00-1
CH$LINK: CHEBI
15971
CH$LINK: KEGG
C00135
CH$LINK: KNAPSACK
C00001363
CH$LINK: NIKKAJI
J4.881J
CH$LINK: PUBCHEM 3435
CH$LINK: INCHIKEY
HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023126
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 4.083957 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 154.061981
PK$SPLASH: splash10-0uk9-0879331100-959e2f49b4a8fcbc698d
PK$NUM_PEAK: 1283
PK$PEAK: m/z int. rel.int.
102.948984 1249.932373 1
102.957076 3421.939453 2
102.972867 903.828491 1
107.061594 816.162842 1
108.056754 6659.165039 5
108.501442 721.377563 1
109.040681 1413.534912 1
109.721920 797.754272 1
110.070173 1239.729492 1
110.071482 766.136841 1
110.072573 25782.976563 19
111.195571 952.032471 1
112.964948 1360.110107 1
112.979921 3558.750488 3
112.981736 4589.753418 3
112.983778 8363.280273 6
112.984686 6743.114746 5
112.985820 279640.343750 202
112.987182 5739.206055 4
112.987863 8532.278320 6
112.989905 3578.367188 3
112.991720 2586.359131 2
113.006698 1019.827881 1
113.315548 722.096069 1
113.630471 802.003052 1
113.989004 2765.910889 2
114.071824 740.424438 1
114.951567 1158.297485 1
119.735397 885.782349 1
123.620423 801.179932 1
124.175663 805.814941 1
124.607361 830.798340 1
127.300534 829.001465 1
131.076265 854.726074 1
131.077966 2040.325928 1
131.080234 4477.668945 3
131.082786 150463.515625 109
131.084204 3531.523926 3
131.085338 4367.372070 3
131.087890 2105.807373 2
131.089591 934.228760 1
131.108876 866.263184 1
131.276661 782.177246 1
132.086016 6170.804688 4
134.881517 829.252197 1
135.069943 901.753418 1
136.051599 2871.240479 2
137.029144 1036.671509 1
137.035508 22834.597656 16
137.941628 742.393921 1
138.334870 859.197876 1
140.298274 751.881836 1
140.553246 786.343018 1
141.853593 802.331787 1
142.469090 754.181519 1
145.097966 4391.726074 3
146.126733 704.272095 1
146.938395 1412.023682 1
150.674846 757.242310 1
151.476484 734.728882 1
153.962017 2606.046631 2
153.989813 894.261475 1
154.025560 1085.685303 1
154.028811 6443.545898 5
154.034228 1837.451416 1
154.040008 1827.671875 1
154.042897 2738.995605 2
154.046509 1039.673706 1
154.049761 3936.881348 3
154.051205 1434.136475 1
154.052650 12121.535156 9
154.055540 18181.023438 13
154.056986 4763.942871 3
154.058792 36510.382813 26
154.062043 1383284.000000 999
154.065295 37638.039063 27
154.068547 18919.310547 14
154.071437 11442.280273 8
154.073605 2237.967285 2
154.074689 2713.589355 2
154.080832 2779.876709 2
154.085168 1063.249634 1
154.085891 756.438965 1
154.088420 1105.346558 1
154.090589 1320.143066 1
154.095287 6499.614258 5
154.097816 1257.916626 1
154.103960 888.241333 1
154.162167 2684.848633 2
154.661709 780.728516 1
155.056380 723.825073 1
155.058933 9214.904297 7
155.062581 1998.439697 1
155.063311 1735.520020 1
155.065500 72559.851563 52
155.067689 2238.914307 2
155.068418 1818.123535 1
155.212991 885.159546 1
155.800655 934.436401 1
156.066267 1645.551880 1
156.068846 1405.228394 1
156.077687 10668.039063 8
156.770355 900.765503 1
156.850861 767.307007 1
157.008340 993.781616 1
157.011686 14848.970703 11
158.423961 810.744629 1
160.967365 1731.118652 1
162.982824 2353.807861 2
162.998943 1401.185303 1
163.295009 1015.547607 1
163.991486 1351.983521 1
165.508851 799.315063 1
171.543586 960.204224 1
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173.090182 1160.556641 1
173.093624 3425.525879 2
173.096636 5330.107910 4
173.098787 1568.665649 1
173.100938 11475.485352 8
173.104381 416722.875000 301
173.108253 11120.581055 8
173.112126 5611.491211 4
173.115569 3278.832031 2
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174.107428 13591.711914 10
175.246259 737.765015 1
176.036113 2055.327881 1
176.040525 4904.279785 4
176.044056 191615.515625 138
176.046704 3287.315430 2
176.048027 4259.750488 3
176.051999 2052.481201 1
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178.048630 914.731323 1
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180.035599 2015.712646 1
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180.969346 2346.833496 2
180.973025 101689.812500 73
180.975785 2121.293213 2
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180.981305 1299.780884 1
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183.432394 837.437866 1
184.530464 1991.312744 1
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187.994014 1332.933716 1
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223.055894 1502.337036 1
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224.998845 2277.475586 2
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241.082196 2202.652588 2
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241.091390 406176.031250 293
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241.104121 5794.250000 4
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309.079316 124716.609375 90
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//
