L-HOMOCITRULLINE(1190-49-4) MS
Product NameL-HOMOCITRULLINE
CAS1190-49-4
Molecular FormulaC7H15N3O3
Molecular Weight189.21
InChIInChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SmilesC(O)(=O)[C@H](CCCCNC(N)=O)N
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MassMS-NW-2594 L-homocitrulline C7H15N3O3 (Mass of molecular ion: 189)
Source Temperature: 230 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 2.5 16.0 13.8 17.0 20.7 18.0 21.4 26.0 1.3 27.0 5.7 28.0 22.2 29.0 5.6 30.0 100.0 31.0 2.2 36.0 1.1 39.0 3.9 40.0 1.0 41.0 9.3 42.0 10.6 43.0 29.9 44.0 24.2 45.0 3.6 46.0 1.6 53.0 1.2 54.0 3.8 55.0 8.2 56.0 47.9 57.0 8.4 58.0 2.6 59.0 4.9 60.0 1.6 67.0 4.6 68.0 1.9 69.0 2.5 70.0 6.8 71.0 6.4 72.0 35.8 73.0 3.6 74.0 8.0 75.0 2.0 81.0 1.2 82.0 10.0 83.0 16.6 84.0 52.4 85.0 4.5 87.0 1.3 88.0 1.4 89.0 1.3 99.0 3.6 100.0 4.1 101.0 2.6 110.0 2.1 111.0 3.8 113.0 2.3 117.0 1.2 125.0 1.8 127.0 4.6 128.0 3.9 129.0 4.3 130.0 1.7 153.0 1.1 154.0 1.3
400 MHz in D2O
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1H NMR 399.65 MHz C7 H15 N3 O3 0.041 g : 0.5 ml D2O L-homocitrulline 
Assign. Shift(ppm)
A 3.745 B 3.112 C 1.878 D 1.537 E 1.41
Hz ppm Int.1502.44 3.760 330 1495.85 3.743 483 1490.11 3.729 329 1250.73 3.130 498 1244.02 3.113 1000 1237.06 3.096 529 765.87 1.917 147 759.64 1.901 297 753.17 1.885 285 749.27 1.875 359 746.95 1.870 183 743.53 1.861 308 736.45 1.843 163 631.35 1.580 78 630.37 1.578 78 630.13 1.577 78 623.05 1.559 282 615.97 1.542 493 609.01 1.524 444 602.29 1.508 177 582.52 1.458 115 579.10 1.450 89 575.56 1.441 185 572.63 1.433 164 568.73 1.424 197 566.28 1.417 293 562.01 1.407 185 559.08 1.399 242 557.25 1.395 210 553.34 1.385 144 550.42 1.378 146 547.36 1.370 119 544.68 1.363 81 544.43 1.363 81 541.02 1.354 77
in D2O
KBr disc
nujol mull
