mz_00001 | 7.02080998 | |
| UNKNOWN | NONE | n/a | n/a | n/a | n/a | n/a | 0 | n/a | n/a |
mz_00002 | 75.05547146 | |
| N-Nitrosodimethylamine | HMDB31419 | C2H6N2O | 74.048012824 | M+H | + | 75.055289 | 0.00018246 | InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 | -0.53 |
| Acetylhydrazine | HMDB60428 | C2H6N2O | 74.048012824 | M+H | + | 75.055289 | 0.00018246 | InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5) | -0.78 |
| Creatine | HMDB00064 | C4H9N3O2 | 131.069476547 | M+H+NH4 | + | 75.055288 | 0.00018346 | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) | -1.59 |
| Beta-Guanidinopropionic acid | HMDB13222 | C4H9N3O2 | 131.069476547 | M+H+NH4 | + | 75.055288 | 0.00018346 | InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) | -1.70 |
| Nitrogen oxides | HMDB32439 | H3NO | 33.021463723 | M+ACN+H | + | 75.055287 | 0.00018446 | InChI=1S/H3NO/c1-2/h1H3 | NA |
mz_00003 | 75.08059797 | |
| 1-Butanol | HMDB04327 | C4H10O | 74.073164942 | M+H | + | 75.080441 | 0.00015697 | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | 0.84 |
| UNKNOWN | HMDB62103 | C4H10O | 74.073164942 | M+H | + | 75.080441 | 0.00015697 | NA | NA |
| 2-Butanol | HMDB11469 | C4H10O | 74.073164942 | M+H | + | 75.080441 | 0.00015697 | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 | 0.66 |
| Isobutanol | HMDB06006 | C4H10O | 74.073164942 | M+H | + | 75.080441 | 0.00015697 | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 | 0.60 |
| 2-Methylpropan-2-ol | HMDB31456 | C4H10O | 74.073164942 | M+H | + | 75.080441 | 0.00015697 | InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | 0.70 |
mz_00004 | 76.03942694 | |
| L-Aspartic acid | HMDB00191 | C4H7NO4 | 133.037507717 | M+H+NH4 | + | 76.039304 | 0.00012294 | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 | -3.52 |
| Ethyl nitrite | HMDB31239 | C2H5NO2 | 75.032028409 | M+H | + | 76.039304 | 0.00012294 | InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 | 0.42 |
| Glycine | HMDB00123 | C2H5NO2 | 75.032028409 | M+H | + | 76.039304 | 0.00012294 | InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) | -3.34 |
| Acetohydroxamic Acid | HMDB14691 | C2H5NO2 | 75.032028409 | M+H | + | 76.039304 | 0.00012294 | InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) | -1.46 |
| Iminodiacetic acid | HMDB11753 | C4H7NO4 | 133.037507717 | M+H+NH4 | + | 76.039304 | 0.00012294 | InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) | -2.50 |
mz_00005 | 76.07584477 | |
| 1-Amino-propan-2-ol | HMDB12136 | C3H9NO | 75.068413915 | M+H | + | 76.07569 | 0.00015477 | InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 | -1.03 |
| Trimethylamine N-oxide | HMDB00925 | C3H9NO | 75.068413915 | M+H | + | 76.07569 | 0.00015477 | InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 | -2.01 |
| Allyl alcohol | HMDB31652 | C3H6O | 58.041864814 | M+NH4 | + | 76.075688 | 0.00015677 | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 | -0.03 |
| UNKNOWN | HMDB62143 | C3H6O | 58.041864813 | M+NH4 | + | 76.075688 | 0.00015677 | NA | NA |
| Methyloxirane | HMDB31558 | C3H6O | 58.041864814 | M+NH4 | + | 76.075688 | 0.00015677 | InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 | 0.04 |
mz_00006 | 76.07593168 | |
| 1-Amino-propan-2-ol | HMDB12136 | C3H9NO | 75.068413915 | M+H | + | 76.07569 | 0.00024168 | InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 | -1.03 |
| Trimethylamine N-oxide | HMDB00925 | C3H9NO | 75.068413915 | M+H | + | 76.07569 | 0.00024168 | InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 | -2.01 |
| Allyl alcohol | HMDB31652 | C3H6O | 58.041864814 | M+NH4 | + | 76.075688 | 0.00024368 | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 | -0.03 |
| UNKNOWN | HMDB62143 | C3H6O | 58.041864813 | M+NH4 | + | 76.075688 | 0.00024368 | NA | NA |
| Methyloxirane | HMDB31558 | C3H6O | 58.041864814 | M+NH4 | + | 76.075688 | 0.00024368 | InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 | 0.04 |