Skip to main content
. Author manuscript; available in PMC: 2017 May 1.
Published in final edited form as: Nat Chem Biol. 2016 Oct 31;13(1):30–37. doi: 10.1038/nchembio.2219

Table 1.

The list of 37 PNPs (in the increasing order of p-values) identified by DEREPLICATOR in the search of Spectra4 against AntiMarin database for p-value threshold 10−11. The precursor mass tolerance was set to 0.05Da. The “organism” column refers to the species present in one of four GNPS datasets contributing to Spectra4 (if known). GNPS datasets MSV000078552 (Bacillus and Pseudomonas cultures), MSV000078557 (Chinese marine strains), MSV000078577 (S. roseosporus), and MSV000078607 (Cubist strains) are referred to as datasets 78552, 78557, 78577, and 78607, respectively. The genomes of the producer organisms are known for the first two datasets but are not available for the last two datasets. B., P., and S. stand for Bacillus, Pseudomonas, and Streptomyces, respectively. The remaining columns specify the PNP from AntiMarin, structure (cyclic or branch cyclic), category (peptide or lipopeptide), p-value, SPCscore, the number of peaks in the spectrum, the number of generalized peptide bonds, the number of PNP variants identified through analysis of the spectral network, and information about the GNPS spectral library search that includes the cosine value and the instrument type (if PNP is present in the spectral library). The final column provides a reference to a paper that contains an image of a spectrum from the PNP (if available) and information from this paper about the species producing this PNP (if available). Since for tolaasins and massetolide (rows 2, 3, and 26), spectra in Spectra4 dataset and GNPS spectral library were collected with different instruments (LTQ-FTICR and qTof, respectively), we did not report their cosines. LTQ-FTICR and hybrid FT are abbreviated as LTQ and hFT, respectively. All spectra in Spectra4 were collected on ThermoFinnigan LTQ instrument with ESI ionization, linear ion trap analyzer, CID activation, and electron multiplier detector.

# organism GNPS PNP str category p-value SPC score # peaks # bonds # var library-search (instrument) producer/reference
1 B. clausii 78552 Bacitracin A bcyc peptide 2.0E-26 25 100 11 1 n/a Bacillus26
2 P. tolaasii CH36 78552 Tolaasin I bcyc lipo 3.4E-22 21 76 18 1 qTof P. tolaasii27/28
3 P. tolaasii CH36 78552 Tolaasin B bcyc lipo 2.5E-21 22 149 18 1 qTof P. tolaasii28/28
4 S. roseosporus 78577 Daptomycin bcyc lipo 6.3E-19 25 125 13 1 0.55 (LTQ) S. roseosporus29
5 B. subtilis NCIB 3610 78552 Surfactin B cyc lipo 1.8E-18 18 70 7 3 0.77 (LTQ) B. subtilis30
6 Streptomyces 78557 Surfactin variant cyc lipo 5.6E-18 18 149 7 1 0.75 (LTQ) -/30
7 P. tolaasii CH36 78552 Tolaasin C bcyc lipo 1.9E-17 15 155 19 1 n/a P. tolaasii28/28
8 B. subtilis subsp. spizizenii 78552 Mycosubtilin III cyc lipo 1.4E-16 14 75 8 1 n/a B. subtilis31/-
9 S. roseosporus 78577 Stenothricin IV bcyc lipo 1.7E-16 24 90 9 4 0.53 (LTQ) Streptomyces32/29
10 B. subtilis NCIB 3610 78552 Surfactin variant_ cyc lipo 3.4E-16 19 70 9 3 0.77 (LTQ) B. subtilis30
11 B. subtilis NCIB 3610 78552 Plipastatin variant bcyc lipo 3.9E-16 24 115 10 1 n/a B. subtilis/33
12 Streptomyces 78557 Glumamycin bcyc lipo 1.2E-15 25 90 12 2 n/a -/-
13 B. subtilis NCIB 3610 78552 Surfactin A1 cyc lipo 4.5E-15 15 70 7 1 0.77 (LTQ) B. subtilis30
14 Streptomyces 78557 Valinomycin cyc peptide 6.3E-15 6 75 6 12 0.71 (hFT) -/34
15 B. subtilis NCIB 3610 78552 Plipastatin variant bcyc lipo 1.2E-14 26 115 10 1 n/a B. subtilis33/33
16 B. subtilis NCIB 3610 78552 Surfactin D cyc lipo 2.3E-14 17 75 7 3 n/a B. subtilis30
17 B. subtilis NCIB 3610 78552 Surfactin variant cyc lipo 2.7E-14 16 70 7 3 0.60 (LTQ) B. subtilis30
18 S. roseosporus 78577 A21978 C2 bcyc lipo 2.8E-14 24 140 13 2 0.51 (LTQ) S. roseosporus29
19 S. roseosporus 78577 Stenothricin I bcyc lipo 3.0E-14 21 90 9 4 0.43 (LTQ) Streptomyces32/29
20 unknown 78607 Kurstakin 2 bcyc lipo 4.2E-14 7 60 7 7 n/a -/35
21 S. roseosporus 78577 A21978 C3 bcyc lipo 4.3E-14 18 120 13 2 0.51 (LTQ) S. roseosporus29
22 B. subtilis NCIB 3610 78552 Surfactin variant cyc lipo 5.2E-14 16 70 7 1 0.77 (LTQ) B. subtilis30
23 S. roseosporus 78577 Stenothricin III bcyc lipo 5.2E-14 23 90 9 1 0.64 (LTQ) Streptomyces32/29
24 S. roseosporus 78577 A21978 C1 cyc lipo 5.7E-14 30 135 13 2 0.54 (LTQ) S. roseosporus29
25 B. subtilis NCIB 3610 78552 Surfactin variant bcyc lipo 1.3E-13 14 65 7 1 0.77 (LTQ) B. subtilis30
26 P. fluorescens BW10S2 78552 Massetolide F bcyc lipo 1.8E-13 14 90 9 1 qTof P. fluorescens36/37
27 B. licheniformis 78552 Bacitracin B3 bcyc peptide 3.5E-13 21 115 11 1 n/a Bacillus26
28 B. subtilis NCIB 3610 78552 Surfactin variant cyc lipo 3.9E-13 14 70 7 3 n/a B. subtilis30
29 unknown 78607 Kurstakin 1 bcyc lipo 8.7E-13 7 60 7 7 n/a -/35
30 B. cereus 78552 Kurstakin 4 bcyc lipo 1.6E-12 7 108 7 5 n/a Bacillus38/35
31 Streptomyces 78557 Lichenysin G5a cyc lipo 1.9E-12 16 120 7 3 n/a -/30
32 B. pamilus 78552 Surfactin variant cyc lipo 2.7E-12 15 75 7 1 n/a B. subtilis30
33 B. subtilis NCIB 3610 78552 Plipastatin B2 bcyc lipo 3.1E-12 25 122 10 1 0.80 (LTQ) B. subtilis33/33
34 S. roseosporus 78577 Stenothricin II bcyc lipo 3.4E-12 22 90 9 4 0.40 (LTQ) Streptomyces32/29
35 B. subtilis NCIB 3610 78552 Plipastatin variant bcyc lipo 3.8E-12 26 115 10 1 n/a B. subtilis33/33
36 B. amyloliquefaciens FZB42 78552 Plipastatin A2 bcyc lipo 5.8E-12 24 120 10 1 0.75 (LTQ) B. subtilis33/33
37 B. subtilis NCIB 3610 78552 Plipastatin A1 bcyc lipo 6.8E-12 23 115 10 1 n/a B. subtilis33/33