Putative identification of organic molecules in noncolonized and colonized water samples.
| . | Exact mass m/z (Da) . | . | . | Level of identification confidence . | . | Detection in water samples . | |
|---|---|---|---|---|---|---|---|
| Id micropollutant . | tR (min) . | Formula . | Micropollutant affiliation . | C . | NC . | ||
| M181T564 | 181.1225 | 9.4 | C11H16O2 | 2B | 3-tert-butyl-4-hydroxyanisole | VOIL, JUST, ARK, FRA, BIL | SYT, FRA, EDF, ALST, TAS |
| M197T437 | 197.1175 | 7.28 | C11H16O3 | 2A | Loliolide | VOIL, ARK, JUST, FRA, BIL | SYT, QUA, FRA, ALST, VOIL |
| M227T64 | 227.0867 | 1.07 | C5H12N6O3 | 2B | Dimethylenetriurea | ARK, GAR | PER |
| M233T692 | 233.154 | 11.53 | C15H20O2 | 2A | Costunolide, indicanone, alantolactone, eremofrullanolide, glechomanolide, frullanolide | ARK | |
| M277T743 | 277.2165 | 12.38 | NA | 5 | Familly of phtalates | VOIL | FOR, QUA, TAS, GAR |
| M279T761 | 279.2321 | 12.68 | C18H32O3 | 2B | 13(S)-HODE, alpha-dimorphecolic acid laetisaric acid 9(10)-EpOME, (+)-vernolic acid | VOIL | QUA, FRA, FOR, COR, BIL, ALST, GAR |
| M284T713/M284T707 | 284.2225 | 11,89/11,78 | C16H29NO3 | 2B | N-dodecanoyl-l-homoserine lactone | BIG | |
| M127T51 | 127.0729 | 0.85 | C3H6N6 | 2A | Melamine | FOR, JUST | FOR |
| M313T834 | 313.2741 | 13.89 | C19H36O3 | 2B | (2E,18R)-18-hydroxynonadec-2-enoic acid | ARK | |
| M317T759/M317T743 | 317.2093 | 12.38/12.66 | C20H28O3 | 2B | 9-cis-4-hydroxyretinoic acid inumakoic acid, 15-deoxy-Delta(12,14)-prostaglandin (A2 or J2) | VOIL | QUA, FRA, GAR, TAS, FOR, ARK |
| M331T729 | 331.1885 | 12.16 | C20H26O4 | 2B | (7Z)-lobohedleolide, hedychilactone D | VOIL | |
| M289T703 | 289.1781 | 11.97 | C14H20N6O | 4 | Unidentified | VOIL | |
| M298T690 | 298.2382 | 11.51 | C17H31NO3 | 4 | Unidentified | BIG | |
| M299T90 | 299.1191 | 1.49 | C14H16F2N2O3 | 4 | Unidentified | ARK | |
| M236T50 | 236.1496 | 0.83 | C10H21NO5 | 4 | Unidentified | VOIL | QUA, FRA |
| M371T92 | 371.1516 | 1.54 | C17H24N4O2S | 4 | Unidentified | ARK, GAR | |
| M429T996 | 429.373 | 16.6 | C29H50O3 | 2B | 13-hydroxy-alpha-tocopherol | FRA, ARK, QUA, VOIL | GAR, ROC |
| M533T881 | 533.2548 | 14.68/14.87 | C33H34N4O3 | 2B | Pyropheophorbide a | ARK, FRA, VOIL, QUA, JUST | FRA, ALST, SYT, EDF |
| M301T746 | 301.2156 | 12.38/12.43 | C16H22O4 | 2A | Dibutyl phthalate | QUA, FRA | |
| M419T933 | 419.316 | 15.34/15.55 | C26H42O4 | 2A | Diisononyl phthalate | BIL | COR |
| M447T983 | 447.3471 | 16.17/16.38 | C28H46O4 | 2A | Di-n-decyl phthalate, diisodecyl phthalate | QUA, BIL, FOR, VOIL | COR |
| M167T262 | 167.0342 | 4.36 | C8H6O4 | 2A | Phthalic acid | ARK, FRA | |
| . | Exact mass m/z (Da) . | . | . | Level of identification confidence . | . | Detection in water samples . | |
|---|---|---|---|---|---|---|---|
| Id micropollutant . | tR (min) . | Formula . | Micropollutant affiliation . | C . | NC . | ||
| M181T564 | 181.1225 | 9.4 | C11H16O2 | 2B | 3-tert-butyl-4-hydroxyanisole | VOIL, JUST, ARK, FRA, BIL | SYT, FRA, EDF, ALST, TAS |
| M197T437 | 197.1175 | 7.28 | C11H16O3 | 2A | Loliolide | VOIL, ARK, JUST, FRA, BIL | SYT, QUA, FRA, ALST, VOIL |
| M227T64 | 227.0867 | 1.07 | C5H12N6O3 | 2B | Dimethylenetriurea | ARK, GAR | PER |
| M233T692 | 233.154 | 11.53 | C15H20O2 | 2A | Costunolide, indicanone, alantolactone, eremofrullanolide, glechomanolide, frullanolide | ARK | |
| M277T743 | 277.2165 | 12.38 | NA | 5 | Familly of phtalates | VOIL | FOR, QUA, TAS, GAR |
| M279T761 | 279.2321 | 12.68 | C18H32O3 | 2B | 13(S)-HODE, alpha-dimorphecolic acid laetisaric acid 9(10)-EpOME, (+)-vernolic acid | VOIL | QUA, FRA, FOR, COR, BIL, ALST, GAR |
| M284T713/M284T707 | 284.2225 | 11,89/11,78 | C16H29NO3 | 2B | N-dodecanoyl-l-homoserine lactone | BIG | |
| M127T51 | 127.0729 | 0.85 | C3H6N6 | 2A | Melamine | FOR, JUST | FOR |
| M313T834 | 313.2741 | 13.89 | C19H36O3 | 2B | (2E,18R)-18-hydroxynonadec-2-enoic acid | ARK | |
| M317T759/M317T743 | 317.2093 | 12.38/12.66 | C20H28O3 | 2B | 9-cis-4-hydroxyretinoic acid inumakoic acid, 15-deoxy-Delta(12,14)-prostaglandin (A2 or J2) | VOIL | QUA, FRA, GAR, TAS, FOR, ARK |
| M331T729 | 331.1885 | 12.16 | C20H26O4 | 2B | (7Z)-lobohedleolide, hedychilactone D | VOIL | |
| M289T703 | 289.1781 | 11.97 | C14H20N6O | 4 | Unidentified | VOIL | |
| M298T690 | 298.2382 | 11.51 | C17H31NO3 | 4 | Unidentified | BIG | |
| M299T90 | 299.1191 | 1.49 | C14H16F2N2O3 | 4 | Unidentified | ARK | |
| M236T50 | 236.1496 | 0.83 | C10H21NO5 | 4 | Unidentified | VOIL | QUA, FRA |
| M371T92 | 371.1516 | 1.54 | C17H24N4O2S | 4 | Unidentified | ARK, GAR | |
| M429T996 | 429.373 | 16.6 | C29H50O3 | 2B | 13-hydroxy-alpha-tocopherol | FRA, ARK, QUA, VOIL | GAR, ROC |
| M533T881 | 533.2548 | 14.68/14.87 | C33H34N4O3 | 2B | Pyropheophorbide a | ARK, FRA, VOIL, QUA, JUST | FRA, ALST, SYT, EDF |
| M301T746 | 301.2156 | 12.38/12.43 | C16H22O4 | 2A | Dibutyl phthalate | QUA, FRA | |
| M419T933 | 419.316 | 15.34/15.55 | C26H42O4 | 2A | Diisononyl phthalate | BIL | COR |
| M447T983 | 447.3471 | 16.17/16.38 | C28H46O4 | 2A | Di-n-decyl phthalate, diisodecyl phthalate | QUA, BIL, FOR, VOIL | COR |
| M167T262 | 167.0342 | 4.36 | C8H6O4 | 2A | Phthalic acid | ARK, FRA | |
Putative identification of organic molecules in noncolonized and colonized water samples.
| . | Exact mass m/z (Da) . | . | . | Level of identification confidence . | . | Detection in water samples . | |
|---|---|---|---|---|---|---|---|
| Id micropollutant . | tR (min) . | Formula . | Micropollutant affiliation . | C . | NC . | ||
| M181T564 | 181.1225 | 9.4 | C11H16O2 | 2B | 3-tert-butyl-4-hydroxyanisole | VOIL, JUST, ARK, FRA, BIL | SYT, FRA, EDF, ALST, TAS |
| M197T437 | 197.1175 | 7.28 | C11H16O3 | 2A | Loliolide | VOIL, ARK, JUST, FRA, BIL | SYT, QUA, FRA, ALST, VOIL |
| M227T64 | 227.0867 | 1.07 | C5H12N6O3 | 2B | Dimethylenetriurea | ARK, GAR | PER |
| M233T692 | 233.154 | 11.53 | C15H20O2 | 2A | Costunolide, indicanone, alantolactone, eremofrullanolide, glechomanolide, frullanolide | ARK | |
| M277T743 | 277.2165 | 12.38 | NA | 5 | Familly of phtalates | VOIL | FOR, QUA, TAS, GAR |
| M279T761 | 279.2321 | 12.68 | C18H32O3 | 2B | 13(S)-HODE, alpha-dimorphecolic acid laetisaric acid 9(10)-EpOME, (+)-vernolic acid | VOIL | QUA, FRA, FOR, COR, BIL, ALST, GAR |
| M284T713/M284T707 | 284.2225 | 11,89/11,78 | C16H29NO3 | 2B | N-dodecanoyl-l-homoserine lactone | BIG | |
| M127T51 | 127.0729 | 0.85 | C3H6N6 | 2A | Melamine | FOR, JUST | FOR |
| M313T834 | 313.2741 | 13.89 | C19H36O3 | 2B | (2E,18R)-18-hydroxynonadec-2-enoic acid | ARK | |
| M317T759/M317T743 | 317.2093 | 12.38/12.66 | C20H28O3 | 2B | 9-cis-4-hydroxyretinoic acid inumakoic acid, 15-deoxy-Delta(12,14)-prostaglandin (A2 or J2) | VOIL | QUA, FRA, GAR, TAS, FOR, ARK |
| M331T729 | 331.1885 | 12.16 | C20H26O4 | 2B | (7Z)-lobohedleolide, hedychilactone D | VOIL | |
| M289T703 | 289.1781 | 11.97 | C14H20N6O | 4 | Unidentified | VOIL | |
| M298T690 | 298.2382 | 11.51 | C17H31NO3 | 4 | Unidentified | BIG | |
| M299T90 | 299.1191 | 1.49 | C14H16F2N2O3 | 4 | Unidentified | ARK | |
| M236T50 | 236.1496 | 0.83 | C10H21NO5 | 4 | Unidentified | VOIL | QUA, FRA |
| M371T92 | 371.1516 | 1.54 | C17H24N4O2S | 4 | Unidentified | ARK, GAR | |
| M429T996 | 429.373 | 16.6 | C29H50O3 | 2B | 13-hydroxy-alpha-tocopherol | FRA, ARK, QUA, VOIL | GAR, ROC |
| M533T881 | 533.2548 | 14.68/14.87 | C33H34N4O3 | 2B | Pyropheophorbide a | ARK, FRA, VOIL, QUA, JUST | FRA, ALST, SYT, EDF |
| M301T746 | 301.2156 | 12.38/12.43 | C16H22O4 | 2A | Dibutyl phthalate | QUA, FRA | |
| M419T933 | 419.316 | 15.34/15.55 | C26H42O4 | 2A | Diisononyl phthalate | BIL | COR |
| M447T983 | 447.3471 | 16.17/16.38 | C28H46O4 | 2A | Di-n-decyl phthalate, diisodecyl phthalate | QUA, BIL, FOR, VOIL | COR |
| M167T262 | 167.0342 | 4.36 | C8H6O4 | 2A | Phthalic acid | ARK, FRA | |
| . | Exact mass m/z (Da) . | . | . | Level of identification confidence . | . | Detection in water samples . | |
|---|---|---|---|---|---|---|---|
| Id micropollutant . | tR (min) . | Formula . | Micropollutant affiliation . | C . | NC . | ||
| M181T564 | 181.1225 | 9.4 | C11H16O2 | 2B | 3-tert-butyl-4-hydroxyanisole | VOIL, JUST, ARK, FRA, BIL | SYT, FRA, EDF, ALST, TAS |
| M197T437 | 197.1175 | 7.28 | C11H16O3 | 2A | Loliolide | VOIL, ARK, JUST, FRA, BIL | SYT, QUA, FRA, ALST, VOIL |
| M227T64 | 227.0867 | 1.07 | C5H12N6O3 | 2B | Dimethylenetriurea | ARK, GAR | PER |
| M233T692 | 233.154 | 11.53 | C15H20O2 | 2A | Costunolide, indicanone, alantolactone, eremofrullanolide, glechomanolide, frullanolide | ARK | |
| M277T743 | 277.2165 | 12.38 | NA | 5 | Familly of phtalates | VOIL | FOR, QUA, TAS, GAR |
| M279T761 | 279.2321 | 12.68 | C18H32O3 | 2B | 13(S)-HODE, alpha-dimorphecolic acid laetisaric acid 9(10)-EpOME, (+)-vernolic acid | VOIL | QUA, FRA, FOR, COR, BIL, ALST, GAR |
| M284T713/M284T707 | 284.2225 | 11,89/11,78 | C16H29NO3 | 2B | N-dodecanoyl-l-homoserine lactone | BIG | |
| M127T51 | 127.0729 | 0.85 | C3H6N6 | 2A | Melamine | FOR, JUST | FOR |
| M313T834 | 313.2741 | 13.89 | C19H36O3 | 2B | (2E,18R)-18-hydroxynonadec-2-enoic acid | ARK | |
| M317T759/M317T743 | 317.2093 | 12.38/12.66 | C20H28O3 | 2B | 9-cis-4-hydroxyretinoic acid inumakoic acid, 15-deoxy-Delta(12,14)-prostaglandin (A2 or J2) | VOIL | QUA, FRA, GAR, TAS, FOR, ARK |
| M331T729 | 331.1885 | 12.16 | C20H26O4 | 2B | (7Z)-lobohedleolide, hedychilactone D | VOIL | |
| M289T703 | 289.1781 | 11.97 | C14H20N6O | 4 | Unidentified | VOIL | |
| M298T690 | 298.2382 | 11.51 | C17H31NO3 | 4 | Unidentified | BIG | |
| M299T90 | 299.1191 | 1.49 | C14H16F2N2O3 | 4 | Unidentified | ARK | |
| M236T50 | 236.1496 | 0.83 | C10H21NO5 | 4 | Unidentified | VOIL | QUA, FRA |
| M371T92 | 371.1516 | 1.54 | C17H24N4O2S | 4 | Unidentified | ARK, GAR | |
| M429T996 | 429.373 | 16.6 | C29H50O3 | 2B | 13-hydroxy-alpha-tocopherol | FRA, ARK, QUA, VOIL | GAR, ROC |
| M533T881 | 533.2548 | 14.68/14.87 | C33H34N4O3 | 2B | Pyropheophorbide a | ARK, FRA, VOIL, QUA, JUST | FRA, ALST, SYT, EDF |
| M301T746 | 301.2156 | 12.38/12.43 | C16H22O4 | 2A | Dibutyl phthalate | QUA, FRA | |
| M419T933 | 419.316 | 15.34/15.55 | C26H42O4 | 2A | Diisononyl phthalate | BIL | COR |
| M447T983 | 447.3471 | 16.17/16.38 | C28H46O4 | 2A | Di-n-decyl phthalate, diisodecyl phthalate | QUA, BIL, FOR, VOIL | COR |
| M167T262 | 167.0342 | 4.36 | C8H6O4 | 2A | Phthalic acid | ARK, FRA | |
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