ACCESSION: MSBNK-NAIST-KNA00439
RECORD_TITLE: L-Citrulline; 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$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$NAME: Citrulline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13N3O3
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
CH$LINK: CAS
372-75-8
CH$LINK: CHEBI
16349
CH$LINK: KEGG
C00327
CH$LINK: KNAPSACK
C00001348
CH$LINK: NIKKAJI
J5.711H
CH$LINK: PUBCHEM 3621
CH$LINK: INCHIKEY
RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID80883373
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 4.854627 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 176.103058
PK$SPLASH: splash10-004i-0900000000-45d272576af34c9512a3
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
100.112037 84114.210938 1
102.033748 117444.351563 2
110.019964 35725.527344 1
112.050382 77869.226563 1
113.070834 355197.187500 5
115.086350 77833.328125 1
128.041825 73672.414063 1
130.097413 36428.593750 1
137.132305 73621.132813 1
141.958490 136003.390625 2
149.023248 92263.000000 1
150.112615 36497.089844 1
155.143256 54730.031250 1
158.003303 587322.687500 9
158.092624 116240.773438 2
158.096754 45874.125000 1
158.961625 52695.121094 1
159.070707 65070.109375 1
159.073359 146341.000000 2
159.076391 10212947.000000 149
159.078665 167875.515625 2
159.079802 142394.375000 2
159.082834 37480.386719 1
160.079698 637912.000000 9
163.133065 111718.070313 2
170.096704 38629.890625 1
171.149548 886301.625000 13
174.128452 134476.671875 2
175.426851 57639.320313 1
175.879326 68533.664063 1
175.981143 96302.609375 1
176.028335 72394.562500 1
176.059218 37721.187500 1
176.062307 194601.453125 3
176.065396 39917.476563 1
176.068043 47921.472656 1
176.072456 36993.226563 1
176.074222 36609.878906 1
176.075104 41361.589844 1
176.076869 49208.667969 1
176.078635 38005.039063 1
176.079517 49662.878906 1
176.082607 78667.898438 1
176.083931 52253.816406 1
176.084813 40898.625000 1
176.087461 73603.609375 1
176.088344 102151.281250 1
176.090110 69602.109375 1
176.091875 135970.187500 2
176.093641 124492.476563 2
176.096289 322608.937500 5
176.099379 945811.812500 14
176.102910 68474496.000000 999
176.105558 1075197.250000 16
176.106883 900327.062500 13
176.109090 190519.078125 3
176.110414 258424.937500 4
176.111739 99317.437500 1
176.113504 129527.773438 2
176.115270 89929.765625 1
176.117036 88179.937500 1
176.118360 81390.796875 1
176.120568 54732.417969 1
176.123217 85798.273438 1
176.127190 46274.785156 1
176.130281 48606.277344 1
176.138670 41923.378906 1
176.141761 35192.179688 1
176.143969 199174.015625 3
176.146176 34584.308594 1
176.177533 68428.062500 1
176.225245 98468.031250 1
176.327362 68740.429688 1
176.782884 56280.558594 1
177.099863 205526.109375 3
177.101643 66547.960938 1
177.106095 4622777.000000 67
177.108766 71902.312500 1
177.109657 59888.250000 1
178.106203 127290.875000 2
182.984796 120685.437500 2
187.126060 168481.515625 2
199.180373 85104.859375 1
207.984967 58110.996094 1
351.188206 45182.914063 1
351.198151 5181152.000000 76
351.205610 57567.269531 1
352.201030 399013.468750 6
375.154952 39458.488281 1
391.282894 348046.125000 5
392.286254 39887.542969 1
566.379337 58401.531250 1
//
