. 2021 Sep 28;10:e70597. doi: 10.7554/eLife.70597

Table 2. Automated identification of P. aeruginosa peptidoglycan fragments.

Table 2—source data 1. Pseudomonas aeruginosa matched muropeptides not reported previously.

elife-70597-table2-data1.xlsx^{(36.1KB, xlsx)}

Table 2—source data 2. Raw output of automated search using MaxQuant and PGFinder.

elife-70597-table2-data2.xlsx^{(192.2KB, xlsx)}

Inferred structure	Mass		∆ppm		MaxQuant
Inferred structure	Theoretical	Observed	This work	Anderson et al.	MaxQuant
GM (anhydro)	478.1799	478.1780	4.0	–2.7	+
GM	498.2061	498.2042	3.9	–4.2	+
GM (x2) (deacetyl)	934.3755	934.3706	5.3	–8.6	+
GM (x2) (anhydro)	956.3598	956.3551	5.0	6.0	+
GM (x2)	976.3860	976.3794	6.7	–6.1	+
GM (x3) (deacetyl)	1412.5554	1412.5490	4.5	–6.2	+
GM (x3) (anhydro)	1434.5397	1434.5348	3.4	–7.5	+
GM (x3)	1454.5659	1454.5592	4.6	–5.3	+
GM (x4)	1932.7458	1932.7352	5.5	–5.1	+
GM-AE (anhydro)	678.2596	678.2567	4.3	–9.1	+
GM-AE	698.2858	698.2830	3.9	–12.9	+
GM-AEJ (anhydro)	850.3444	850.3401	5.1	–10.6	+
GM-AEJ	870.3706	870.3676	3.5	–5.9	+
GM-AEJA (anhydro)	921.3815	921.3765	5.4	–9.9	+
GM-AEJG	927.3920	927.3868	5.6	–8.9	+
GM-AEJA	941.4077	941.4045	3.4	–5.0	+
GM-AEJC	973.3843	973.3763	8.2	–2072.2	+
GM-AEJL	983.4593	983.4498	9.6	–15.5	+
GM-AEJK	998.4703	998.4624	8.0	–10.6	+
GM-AEJM	1001.4153	1001.4060	9.2	–13.5	+
GM-AEJAA	1012.4448	1012.4413	3.4	–7.8	+
GM-AEJY (anhydro)	1013.4091	1013.4242	–14.9	17.8	+
GM-AEJF	1017.4433	1017.4347	8.4	–15.0	+
GM-AEJY	1033.4353	1033.4278	7.2	–5.3	+
GM-AEJAV	1040.4808	1040.4716	8.8	–14.7	+
GM-AEJIA	1054.4964	1054.4874	8.5	–11.3	+
GM-AEJW	1056.4394	1056.4455	–5.8	4.0	+
GM-AEJAM	1072.4524	1072.4460	5.9	–4.3	+
GM-AEJKR	1154.5667	1154.5631	3.1	–8.1	+
GM-GM-AE	1176.4836	1176.4590	20.9	–24.7	+
GM-GM-AEJ	1348.5684	1348.5457	16.9	–24.9	+
GM-GM-AEJA	1419.6055	1419.5824	16.2	–23.5	+
GM-AEJA-GM-AEJ (amidase product)	1313.5721	1313.5674	3.5	–11.0	+
GM-AEJA-GM-AEJA (amidase product)	1384.6092	1384.6037	4.0	–7.4	+
GM-AEJ-GM-AEJ (anhydro)	1702.7042	1702.6976	3.9	38.3	+
GM-AEJ-GM-AEJ	1722.7304	1722.7234	4.1	–8.6	+
GM-AEJA-GM-AEJ (double anhydro)	1753.7151	1753.7043	6.2	–7.2	+
GM-AEJA-GM-AEJ (anhydro)	1773.7413	1773.7339	4.2	–11.1	+
GM-AEJA-GM-AEJ	1793.7675	1793.7596	4.4	–8.8	+
GM-AEJA-GM-AEJA (dacetyl)	1822.7941	1822.7808	7.3	–7.4	+
GM-AEJA-GM-AEJA (double anhydro)	1824.7601	1824.7447	8.4	–15.6	+
GM-AEJA-GM-AEJA (anhydro)	1844.7784	1844.7704	4.3	–8.3	+
GM-AEJA-GM-AEJG	1850.7889	1850.8158	–14.6	9.7	+
GM-AEJA-GM-AEJA	1864.8046	1864.7962	4.5	–6.6	+
GM-AEJA-GM-AEJK (anhydro)	1901.8410	1901.8297	5.9	–14.5	+
GM-AEJA-GM-AEJL	1906.8562	1906.8452	5.8	–11.3	+
GM-AEJA-GM-AEJK	1921.8672	1921.8586	4.5	–12.0	+
GM-AEJA-GM-AEJF	1940.8402	1940.8263	7.2	–8.8	+
GM-AEJA-GM-AEJY	1956.8322	1956.8210	5.7	–7.6	+
GM-AEJA-GM-AEJAL	1977.8933	1977.8813	6.0	–10.7	+
GM-AEJA-GM-AEJKR	2077.9636	2077.9589	2.2	–13.0	+
GM-GM-AEJ-GM-AEJ	2200.9282	2200.9000	12.8	–17.7	+
GM-GM-AEJA-GM-AEJ	2271.9653	2271.9368	12.6	–18.4	+
GM-GM-AEJA-GM-AEJA	2343.0024	2342.9734	12.4	411.4	+
GM-AEJA-GM-AEJA-GM-AEJ (double anhydro)	2677.1120	2677.1000	4.5	–10.7	+
GM-AEJA-GM-AEJA-GM-AEJ (anhydro)	2697.1382	2697.1259	4.6	–8.6	+
GM-AEJA-GM-AEJA-GM-AEJ	2717.1644	2717.1532	4.1	–10.7	+
GM-AEJA-GM-AEJA-GM-AEJA (double anhydro)	2748.1491	2748.1363	4.7	–11.0	+
GM-AEJA-GM-AEJA-GM-AEJA (anhydro)	2768.1753	2768.1674	2.9	–11.2	+
GM-AEJA-GM-AEJA-GM-AEJA	2788.2015	2788.1919	3.4	–9.7	+
GM-AEJA-GM-AEJA-GM-AEJK (anhydro)	2825.2379	2825.2205	6.1	–9.3	+
GM-GM-AEJA-GM-AEJA-GM-AEJ	3195.3622	3195.3264	11.2	–14.0	+
GM-GM-AEJA-GM-AEJA-GM-AEJA	3266.3993	3266.3630	11.1	–12.5	+

Alternative structures were matched:.

GM-AEJ-GM-AEJK.

GM-AEJ-GM-AEJKA (anhydro).

GM-AEJ-GM-AEJKA.

GM-AEJ-GM-AEJA-GM-AEJKA (anhydro).