BioChemCalc
Massinformatics Pocket Note is a curated reference sheet designed to support day-to-day mass spectrometry analysis. It includes exact masses of common isotopes, their natural abundances, and a detailed list of typical neutral losses observed in MS/MS data. Whether you're annotating spectra, calculating mass differences, or validating compounds, this simplified table offers fast and reliable access to essential values.
| Name | Exact mass | Abundance (%) | Other |
|---|---|---|---|
| H | 1.00782503223 | 99.9885 | Proton: 1.007276466879 |
| D | 2.01410177812 | 0.0115 | - |
| Δ Exact mass | - | ||
| 12C | 12.00000000000 | 98.93 | - |
| 13C | 13.00335483507 | 1.07 | - |
| Δ Exact mass | 1.00335483507 | ||
| 14N | 14.00307400443 | 99.636 | - |
| 15N | 15.00010889888 | 0.364 | - |
| Δ Exact mass | 0.99703489445 | ||
| 16O | 15.99491461957 | 99.757 | - |
| 18O | 17.99915961286 | 0.205 | - |
| Δ Exact mass | 2.00424499329 | ||
| P | 30.97376199842 | 1.0000 | - |
| Δ Exact mass | - | ||
| 32S | 31.9720711744 | 99.757 | - |
| 34S | 33.967867004 | 4.25 | - |
| Δ Exact mass | 1.9957958296 | ||
| e- | 0.0000548579909070 | - | - |
| Δ Exact mass | - | ||
| Exactmass | Formula | Name |
|---|---|---|
| 17.0265491 | NH3 | aliphatic amines (aromatic amines) or oximes_NH3 |
| 18.01056468 | H2O | carboxylic acids or aldehydes or ester_H2O |
| 27.01089904 | HCN | amines or aromatic nitrile or aminosulfonic acids_HCN |
| 27.99491462 | CO | carboxylic acids or aldehydes or nitroaromatics_CO |
| 28.01872407 | H2CN | aromatic amine_H2CN |
| 29.99798862 | NO | nitroaromatics_NO |
| 30.01056468 | CH2O | aldehydes_CH2O |
| 32.02621475 | CH4O | methyl esters_CH4O |
| 33.98772106 | H2S | thiols_H2S |
| 35.97667771 | HCl | chlorides_HCl |
| 43.98982924 | CO2 | carboxylic acids or carbamates_CO2 |
| 45.99290324 | NO2 | nitroaromatics_NO2 |
| 46.0054793 | CH2O2 | carboxylic acids_CH2O2 |
| 63.96190024 | SO2 | sulfonic acids or sulfonates_SO2 |
| 63.99828575 | CH4OS | methionine sulfoxide_CH4OS |
| 71.03711378 | C3H5NO | serine residue_C3H5NO |
| 74.01902119 | C3H6S | methionine side chain_C3H6S |
| 79.95681486 | SO3 | sulfonic acids_SO3 |
| 79.96633052 | HPO3 | phosphates_HPO3 |
| 80.96463989 | HSO3 | sulfonic acids_HSO3 |
| 81.04527317 | C4H5N2 | histidine residue_C4H5N2 |
| 81.97246492 | H2SO3 | sulfonate group_H2SO3 |
| 97.9768952 | H3PO4 | phosphates_H3PO4 |
| 121.0197495 | C3H7NO2S | cysteine conjugates_C3H7NO2S |
| 127.912298 | HI | aromatic iodides_HI |
| 130.0629942 | C6H10O3 | dideoxyhexoside_C6H10O3 |
| 132.0422587 | C5H8O4 | pentoside_C5H8O4 |
| 146.0579088 | C6H10O4 | deoxyhexoside_C6H10O4 |
| 146.0691422 | C5H10N2O3 | conjugate with gamma-GluCys or glutathione_C5H10N2O3 |
| 162.0528234 | C6H10O5 | hexoside_C6H10O5 |
| 163.0303142 | C5H9NO3S | N-acetylcysteine conjugate_C5H9NO3S |
| 164.0684735 | C6H12O5 | rhamonoside_C6H12O5 |
| 176.032088 | C6H8O6 | glucuronides_C6H8O6 |
| 194.0426527 | C6H10O7 | glucuronides (benzylic)_C6H10O7 |
| 203.0793725 | C8H13NO5 | conjugate with N-acetylglucosamine (benzylic)_C8H13NO5 |
| 221.0899372 | C8H15NO6 | conjugate with N-acetylglucosamine_C8H15NO6 |
| 248.0532173 | C9H12O8 | malonylglucuronides_C9H12O8 |
| 250.0623426 | C8H14N2O5S | conjugate with gamma-GluCys_C8H14N2O5S |
| 266.063782 | C9H14O9 | malonylglucuronides (benzylic)_C9H14O9 |
| 307.0838063 | C10H17N3O6S | glutathione conjugates_C10H17N3O6S |
| Reference | doi: 10.1021/ac502818e | |