L-Citrulline(372-75-8) MS
Product NameL-Citrulline
CAS372-75-8
Molecular FormulaC6H13N3O3
Molecular Weight175.19
InChIInChI=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
InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N
SmilesC(O)(=O)[C@H](CCCNC(N)=O)N
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MassMS-NW-0373 L-citrulline C6H13N3O3 (Mass of molecular ion: 175)
Source Temperature: 180 °C Sample Temperature: 270 °C Direct, 75 eV
15.0 2.4 16.0 10.6 17.0 15.0 18.0 23.8 26.0 2.0 27.0 6.9 28.0 27.0 29.0 7.9 30.0 44.8 31.0 2.0 38.0 1.1 39.0 7.2 40.0 2.3 41.0 14.3 42.0 14.3 43.0 53.8 44.0 34.8 45.0 2.3 52.0 1.4 53.0 1.8 54.0 4.9 55.0 3.9 56.0 62.4 57.0 13.7 58.0 29.1 59.0 1.5 60.0 1.2 67.0 1.2 68.0 8.6 69.0 100.0 70.0 28.3 71.0 1.8 75.0 1.7 82.0 2.5 83.0 1.9 85.0 6.8 86.0 5.8 87.0 1.5 97.0 7.1 98.0 1.7 99.0 1.1 100.0 1.1 101.0 2.1 110.0 1.0 111.0 4.9 112.0 2.6 113.0 3.2 114.0 9.6 115.0 1.3 138.0 1.9 139.0 4.4 140.0 4.0 164.0 1.6 165.0 1.2 175.0 1.1
90 MHz in D2O
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1H NMR 89.56 MHz C6 H13 N3 O3 0.039 g : 0.5 ml D2O L-citrulline 
Assign. Shift(ppm)
B 3.757 C 3.145 D *1 1.85 E *1 1.59 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.342.38 3.823 287 336.63 3.759 669 330.75 3.694 408 288.38 3.220 487 281.75 3.146 1000 278.31 3.108 275 275.50 3.077 495 175.06 1.955 291 171.75 1.918 265 169.00 1.888 405 165.19 1.845 500 162.94 1.820 456 159.44 1.781 450 153.88 1.719 314 153.75 1.717 314 148.00 1.653 497 144.50 1.614 303 143.38 1.601 356 142.56 1.592 332 141.50 1.580 375 136.88 1.529 320
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
