ACCESSION: MSBNK-NAIST-KNA00356
RECORD_TITLE: L-Histidine; LC-ESI-ITFT; MS; POS
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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.002500 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 156.076752
PK$SPLASH: splash10-0a4i-0900000000-b750b1d696d54047f355
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
100.111848 130026.500000 7
102.033748 53438.746094 3
102.054776 95317.437500 5
110.019964 49428.214844 3
110.069243 12839.541016 1
110.071206 909059.250000 47
110.072951 15237.244141 1
111.019815 14048.487305 1
111.074410 17610.236328 1
125.986214 10811.619141 1
127.016299 11677.950195 1
129.127203 10477.030273 1
130.007768 61347.460938 3
130.491545 16465.773438 1
133.079496 9715.950195 1
134.986925 15233.353516 1
136.061816 20982.326172 1
137.132305 71470.578125 4
139.982008 36780.304688 2
141.958490 170913.937500 9
142.990237 114598.289063 6
143.039341 28540.851563 1
149.023592 131366.203125 7
155.143621 20081.908203 1
155.512932 15942.236328 1
155.887608 16372.013672 1
155.975141 26881.730469 1
156.013414 21853.255859 1
156.042496 57070.675781 3
156.044705 10223.285156 1
156.052069 18496.093750 1
156.055015 12462.133789 1
156.058697 19404.734375 1
156.060170 18122.275391 1
156.061643 9786.041016 1
156.063853 36381.082031 2
156.065326 16063.148438 1
156.066799 29534.970703 2
156.069009 31289.146484 2
156.070850 107354.570313 6
156.073428 184728.578125 10
156.076743 19241960.000000 999
156.079689 239044.015625 12
156.081162 50703.933594 3
156.083004 114425.070313 6
156.086319 33204.761719 2
156.087424 20867.568359 1
156.089266 31264.900391 2
156.091107 22883.601563 1
156.092581 14303.122070 1
156.094791 20903.177734 1
156.096264 11469.847656 1
156.097738 11980.270508 1
156.101053 13392.695313 1
156.102158 12564.327148 1
156.106579 10208.770508 1
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156.111000 52450.476563 3
156.139741 23606.048828 1
156.178812 30956.808594 2
156.266222 19494.326172 1
156.643995 14902.034180 1
157.073697 131801.078125 7
157.079647 1192643.625000 62
157.082622 13999.535156 1
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158.005554 10507.550781 1
158.080235 30928.603516 2
158.082863 11355.027344 1
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158.960490 29937.408203 2
158.963518 58748.089844 3
161.083644 25836.576172 1
162.084591 774365.625000 40
163.087815 26094.263672 1
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167.012526 21900.392578 1
167.033320 11392.164063 1
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169.140766 37893.140625 2
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171.138130 11783.872070 1
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172.152452 40393.355469 2
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174.981366 10463.901367 1
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178.062212 16315.111328 1
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182.984796 271448.687500 14
184.066782 378307.843750 20
185.114619 411039.781250 21
186.117703 16272.072266 1
186.955501 19317.574219 1
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188.128987 9780.842773 1
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194.032190 29600.357422 2
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282.221186 18979.285156 1
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298.096688 125495.820313 7
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301.139269 16349.150391 1
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312.148828 11846.805664 1
317.154170 127462.203125 7
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323.161301 14192.674805 1
327.176029 19600.484375 1
333.126724 79324.054688 4
336.014171 10043.005859 1
339.135059 43739.136719 2
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345.142654 16729.412109 1
355.109146 14905.370117 1
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361.116128 17169.597656 1
372.053259 10796.241211 1
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397.291107 74316.023438 4
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438.317428 10203.179688 1
803.539991 14896.277344 1
//
