ACCESSION: MSBNK-NAIST-KNA00085
RECORD_TITLE: L-Histidine; 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-Histidine (exact mass = 155.06948) and L-Lysine (exact mass = 146.10553) 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 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 4.003408 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 156.076691
PK$SPLASH: splash10-0a4i-0900000000-2f2091c9404e1e48e8d3
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
100.111848 72639.125000 2
102.033553 26039.529297 1
102.114976 32836.105469 1
110.019746 32164.988281 1
110.069243 22163.158203 1
110.070988 1376120.375000 42
111.074410 18995.414063 1
129.138290 57448.199219 2
130.086202 458400.968750 14
137.132609 23223.269531 1
139.982008 25598.408203 1
141.958490 86157.070313 3
147.081737 20039.869141 1
147.104314 24590.082031 1
147.107010 23100.025391 1
147.108358 17560.748047 1
147.110043 86490.476563 3
147.111054 84113.476563 3
147.112739 6505231.500000 200
147.114761 54859.746094 2
147.115773 62353.160156 2
147.116784 18494.689453 1
147.118469 26015.320313 1
147.121840 17707.582031 1
147.143751 20998.550781 1
148.116133 376699.437500 12
149.023248 116857.132813 4
155.143986 19160.562500 1
155.512566 28484.310547 1
155.890549 27991.482422 1
155.975141 42157.277344 1
156.014518 40790.925781 1
156.042496 103653.515625 3
156.056488 22749.093750 1
156.058697 22378.148438 1
156.059434 30280.224609 1
156.060907 37349.851563 1
156.062380 22867.912109 1
156.063853 54929.640625 2
156.065326 34304.906250 1
156.066062 30865.693359 1
156.067167 97807.148438 3
156.070482 113541.226563 3
156.071955 77233.664063 2
156.073796 400420.875000 12
156.076743 32502218.000000 999
156.078952 309371.875000 10
156.080057 325533.718750 10
156.081162 85494.492188 3
156.083004 134179.421875 4
156.084477 76402.171875 2
156.085582 62124.281250 2
156.086687 81610.187500 3
156.087792 22783.406250 1
156.088897 48206.375000 1
156.091844 37988.570313 1
156.093317 43713.035156 1
156.094791 23444.042969 1
156.096264 22624.662109 1
156.097001 25414.445313 1
156.110632 102279.367188 3
156.138636 36776.296875 1
156.174388 18954.650391 1
156.178443 45986.222656 1
156.263270 36202.695313 1
156.643995 26549.482422 1
157.073697 178980.593750 6
157.076672 19002.558594 1
157.077788 25400.771484 1
157.079647 1974818.375000 61
157.082994 20296.074219 1
158.002177 291165.218750 9
158.080235 57548.726563 2
158.095628 28069.263672 1
158.960490 28740.943359 1
158.963139 40862.562500 1
163.132671 64705.421875 2
168.076326 29645.101563 1
169.094656 140315.875000 4
170.096285 29522.951172 1
171.137707 19195.984375 1
171.149125 716165.812500 22
172.152452 30336.390625 1
173.078147 63701.269531 2
174.127584 424505.781250 13
175.111726 16343.830078 1
175.115227 61436.750000 2
175.118729 5127941.500000 158
175.121793 45144.519531 1
175.122669 46876.730469 1
175.126608 20356.142578 1
175.129672 39136.886719 1
176.115712 45051.371094 1
176.121892 256312.281250 8
178.055032 24604.238281 1
178.058622 2267453.750000 70
178.061315 18875.500000 1
178.062661 16426.730469 1
179.061842 62680.679688 2
179.063200 76774.375000 2
182.984796 222284.281250 7
185.114619 476308.437500 15
186.117703 17085.171875 1
186.955984 30288.246094 1
187.126060 103759.875000 3
190.992536 22310.488281 1
191.076322 31208.515625 1
193.130714 448684.968750 14
197.100555 73201.187500 2
199.028604 20785.728516 1
199.179842 49899.625000 2
200.040124 370445.187500 11
201.992051 245020.109375 8
203.222581 617272.937500 19
204.225483 34499.992188 1
217.104082 55626.757813 2
221.161245 24342.921875 1
223.063237 193471.515625 6
226.040214 16944.509766 1
255.155987 76390.875000 2
256.001063 31105.185547 1
268.027107 47510.671875 1
270.029095 29548.248047 1
279.157671 17074.041016 1
299.181639 78544.421875 2
302.182340 401591.312500 12
303.183969 22187.312500 1
311.146021 578512.375000 18
312.147786 27221.242188 1
324.162161 21637.355469 1
327.176029 23867.328125 1
330.186790 38181.843750 1
333.127873 489563.593750 15
334.129275 29391.232422 1
336.014171 21680.835938 1
343.208159 28222.798828 1
352.168572 19210.349609 1
355.107882 67553.132813 2
368.126522 16462.064453 1
377.090771 62903.171875 2
391.282894 595396.562500 18
392.286254 76705.570313 2
413.265143 886113.437500 27
414.268274 127261.015625 4
426.356690 28957.777344 1
429.237976 22428.210938 1
436.339497 18514.525391 1
510.175772 20674.064453 1
532.157291 16332.912109 1
546.349949 17087.984375 1
554.139068 17019.115234 1
803.539991 20263.326172 1
//
