ACCESSION: MSBNK-NAIST-KNA00804
RECORD_TITLE: L-Citrulline; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 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 4.827023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 131.082199
PK$SPLASH: splash10-008a-0904000000-23fbe48f82e515087d68
PK$NUM_PEAK: 326
PK$PEAK: m/z int. rel.int.
112.985648 17628.029297 6
113.071919 2182.218262 1
114.055997 2533.327393 1
130.951666 2243.091797 1
130.955913 2044.517578 1
131.003776 8488.865234 3
131.044578 1770.215576 1
131.053081 2067.170410 1
131.054215 2187.539307 1
131.056199 17473.761719 6
131.057617 2588.640625 1
131.059318 3294.591553 1
131.060168 3362.203857 1
131.061018 2312.338623 1
131.061869 1571.909668 1
131.062719 3045.946289 1
131.064420 4674.874023 2
131.066121 2541.634277 1
131.067539 4289.549316 1
131.068956 4280.008301 1
131.070373 3914.740479 1
131.071224 5750.487305 2
131.072642 8451.250000 3
131.075193 21059.033203 7
131.077461 47604.960938 16
131.079730 118190.937500 39
131.082281 3065632.000000 999
131.084550 123411.585938 40
131.086818 41886.691406 14
131.089087 17444.226563 6
131.091639 7411.010742 2
131.092773 6819.338379 2
131.094475 4713.354492 2
131.095325 3336.284424 1
131.097027 5079.951660 2
131.098161 2076.742432 1
131.099012 3550.309326 1
131.099579 4141.038086 1
131.101281 2511.859131 1
131.102415 2520.745850 1
131.104684 3540.634766 1
131.106386 2858.416504 1
131.108371 17683.087891 6
131.113760 1553.281250 1
131.118299 1652.946045 1
131.160574 8601.742188 3
131.213092 2085.053467 1
132.079482 13793.828125 4
132.080630 2008.233643 1
132.083211 4890.895996 2
132.085505 120787.750000 39
132.088086 6209.347656 2
133.086366 5374.180664 2
133.088976 1730.086670 1
139.006887 3781.683350 1
157.061593 18524.351563 6
173.968705 3603.938965 1
174.048500 7399.047852 2
174.061082 1954.699219 1
174.065854 1808.414795 1
174.068024 2315.148438 1
174.070193 1814.299561 1
174.071495 2688.687256 1
174.073664 4009.315674 1
174.077570 8844.882813 3
174.081041 20461.763672 7
174.082777 7496.726563 2
174.084513 47603.699219 16
174.088418 1598436.500000 521
174.090588 19869.693359 6
174.091890 51652.828125 17
174.095362 17054.650391 6
174.099268 7991.215820 3
174.102740 2995.730957 1
174.104042 2691.152588 1
174.107080 2177.629883 1
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174.115327 2232.120361 1
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175.087348 2014.965088 1
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210.059358 1653.965088 1
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349.135322 1969.496582 1
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349.162439 15984.873047 5
349.167369 7649.374512 2
349.172300 34892.265625 11
349.183395 1777314.250000 579
349.189559 17909.050781 6
349.193257 41765.621094 14
349.203120 14683.392578 5
349.214216 6638.073242 2
349.224080 2966.381348 1
349.229012 2652.504883 1
349.236410 2135.207520 1
349.246275 1822.166260 1
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349.296837 5807.842285 2
349.523888 2449.360352 1
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350.186560 215151.031250 70
350.196465 4589.119629 1
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//
