N-FORMYL-L-HISTIDINE(15191-21-6) MS
Product NameN-FORMYL-L-HISTIDINE
CAS15191-21-6
Molecular FormulaC7H9N3O3
Molecular Weight183.16
InChIInChI=1S/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey WFQVSLVQIFFQQN-LURJTMIESA-N
SmilesC(O)(=O)[C@H](CC1N=CNC=1)NC=O
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MassMS-NW-2485 N-formyl-L-histidine C7H9N3O3 (Mass of molecular ion: 183)
Source Temperature: 210 °C Sample Temperature: 180 °C Direct, 75 eV
15.0 1.1 16.0 1.8 17.0 8.6 18.0 45.7 26.0 2.3 27.0 4.5 28.0 33.8 29.0 11.6 30.0 2.6 37.0 1.0 38.0 2.5 39.0 6.3 40.0 3.5 41.0 5.2 42.0 3.9 43.0 1.2 44.0 16.9 45.0 7.2 46.0 9.3 52.0 4.2 53.0 3.1 54.0 19.4 55.0 6.8 56.0 5.0 64.0 1.0 65.0 1.8 66.0 3.4 67.0 1.8 68.0 4.1 69.0 2.2 80.0 1.2 81.0 100.0 82.0 37.1 83.0 10.5 92.0 2.4 93.0 9.0 94.0 29.4 95.0 6.0 107.0 1.4 108.0 1.8 109.0 5.7 110.0 29.3 111.0 2.3 119.0 5.2 120.0 17.6 121.0 4.8 122.0 1.1 136.0 1.2 137.0 4.7 138.0 32.5 139.0 8.7 140.0 2.2 152.0 1.1 165.0 4.4 183.0 12.3 184.0 1.3
400 MHz in D2O
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1H NMR 399.65 MHz C7 H9 N3 O3 0.043 g : 0.5 ml D2O N-formyl-L-histidine 
Assign. Shift(ppm)
A 8.626 B 8.106 C 7.316 D 4.609 E *1 3.313 F *1 3.180
Hz ppm Int.3448.24 8.629 908 3446.90 8.625 912 3239.87 8.107 977 3239.26 8.106 1000 2924.68 7.319 755 2924.07 7.317 765 2923.58 7.316 750 1848.63 4.626 225 1843.51 4.613 269 1841.43 4.608 271 1836.06 4.595 232 1335.57 3.342 223 1330.57 3.330 224 1320.31 3.304 341 1315.31 3.292 322 1280.76 3.205 354 1273.07 3.186 353 1265.26 3.166 213 1257.57 3.147 210
KBr disc
nujol mull
