Group 1 - Woods Hole Oceanographic Institution



Appendix Table 1. List of m/z values used for internal calibration. These compounds were chosen because they occur in all DOM mass spectra that have been analyzed by this lab. We are confident about the elemental formula assignments due to the lack of reasonable alternatives (the other series that would work has N4O4 instead of O8) and the consistent error of observed m/z values within the experimental spectra (for example, the error in mass accuracy of the observed values were approximately 2 ppm + 0.2 ppm).

|Formula [M-H]- |Exact mass |

|C20H25O8- |393.15494278 |

|C21H27O8- |407.17059284 |

|C22H29O8- |421.18624290 |

|C23H31O8- |435.20189297 |

|C24H33O8- |449.21754303 |

|C25H35O8- |463.23319310 |

|C26H37O8- |477.24884316 |

|C27H39O8- |491.26449322 |

|C28H41O8- |505.28014329 |

|C29H43O8- |519.29579335 |

Appendix Table 2. Indicator compounds for Group 1. All compounds were identified as indicators in both data transformations. For each compound, the following information is presented: observed m/z value; neutral mass (observed m/z + H); elemental formula as determined with the algorithm described in the text; the error between the observed neutral mass and the theoretical mass calculated from the elemental formula; the relative peak height of the compound in each cruise sample spectrum; the indicator and p-values from ISA analysis; and the relative peak height of the compound in SAR11 laboratory incubations. The threshold peak height levels are shown in Table 1. Bold font indicates compounds which are enriched at least 2X over the control in the P. ubique dataset.

| | | | |Gp 1 |Gp 2 |Gp 3 | | | |

Observed m/z |Neutral mass |Elemental Formula |Error (ppm) |Stn 2 0m |Stn 5 0m |Stn 5 43m |Stn 7 0m |Stn 9 0m |Stn 2 1000m |IV |p-value |SAR11 Control |SAR11 Light |SAR11 Dark | |341.16012 |342.16795 |C17H26O7 |0.27 |6.3 |7.4 |6.6 |0 |0 |0 |100 |0.042 |0 |0 |0 | |385.18632 |386.19415 |C19H30O8 |0.20 |10.8 |9.1 |9.0 |0 |0 |0 |100 |0.042 |0 |0 |0 | |401.18114 |402.18896 |C19H30O9 |0.05 |8.3 |6.8 |6.3 |0 |0 |0 |100 |0.042 |0 |0 |0 | |415.19676 |416.20458 |C20H32O9 |0.12 |8.7 |8.4 |8.0 |0 |0 |0 |100 |0.042 |0 |0 |0 | |436.16081 |437.16863 |C21H27O9N1 |0.11 |6.2 |6.2 |7.2 |0 |0 |0 |100 |0.042 |0 |0.6 |0 | |443.22809 |444.23591 |C22H36O9 |0.05 |6.1 |8.2 |6.3 |0 |0 |0 |100 |0.042 |0.6 |0.9 |0 | |456.15875 |457.16657 |C2013C1H28O11 |0.12 |6.9 |6.3 |6.5 |0 |0 |0 |100 |0.042 |0 |0 |0 | |456.19508 |457.20291 |C2113C1H32O10 |0.01 |9.2 |8.7 |8.4 |0 |0 |0 |100 |0.042 |0 |0.8 |0 | |460.16412 |461.17195 |C20H31O9N1S1 |0.01 |6.8 |13.4 |9.4 |0 |0 |0 |100 |0.042 |0 |0 |0 | |461.14797 |462.15580 |C20H30O10S1 |0.37 |7.8 |8.6 |6.3 |0 |0 |0 |100 |0.042 |0 |0 |0 | |462.21280 |463.22062 |C24H33O8N1 |0.01 |6.8 |6.8 |7.9 |0 |0 |0 |100 |0.042 |0.6 |1.1 |1.0 | |463.12172 |464.12954 |C26H24O6S1 |0.39 |7.8 |8.9 |10.4 |0 |0 |0 |100 |0.042 |0 |0.6 |0 | |470.21067 |471.21850 |C2213C1H34O10 |-0.12 |7.3 |8.4 |7.2 |0 |0 |0 |100 |0.042 |0.6 |1.1 |0 | |471.15026 |472.15808 |C21H28O12 |0.01 |9.2 |6.7 |7.6 |0 |0 |0 |100 |0.042 |0 |0 |0 | |488.19215 |489.19998 |C25H31O9N1 |0.19 |5.9 |6.6 |9.3 |0 |0 |0 |100 |0.042 |0.5 |1.1 |1.3 | |492.18686 |493.19469 |C24H31O10N1 |0.23 |5.7 |6.3 |6.2 |0 |0 |0 |100 |0.042 |0 |1.1 |1.0 | |499.12162 |500.12944 |C29H24O6S1 |0.17 |5.7 |7.6 |7.9 |0 |0 |0 |100 |0.042 |0 |0.9 |1.1 | |499.25424 |500.26207 |C25H40O10 |0.16 |6.1 |7.9 |6.5 |0 |0 |0 |100 |0.042 |0.5 |0.9 |0.9 | |501.23359 |502.24142 |C24H38O11 |0.01 |5.8 |6.3 |6.3 |0 |0 |0 |100 |0.042 |0.6 |1.1 |1.1 | |514.21555 |515.22338 |C22H37O5N5S2 |0.45 |6.1 |6.2 |6.8 |0 |0 |0 |100 |0.042 |0.8 |1.3 |1.6 | |515.21277 |516.22060 |C24H36O12 |0.15 |8.6 |7.1 |8.7 |0 |0 |0 |100 |0.042 |0.5 |0.9 |0.9 | |515.24918 |516.25701 |C25H40O11 |0.11 |7.2 |7.0 |7.8 |0 |0 |0 |100 |0.042 |0.6 |0.9 |1.1 | |526.23711 |527.24494 |C20H41O7N5S2 |0.38 |7.5 |7.4 |6.4 |0 |0 |0 |100 |0.042 |0.9 |1.7 |1.6 | |529.22850 |530.23632 |C25H38O12 |0.01 |8.1 |7.9 |7.9 |0 |0 |0 |100 |0.042 |0.6 |1.4 |1.3 | |543.24431 |544.25213 |C26H40O12 |0.28 |7.5 |7.1 |7.1 |0 |0 |0 |100 |0.042 |0.6 |1.0 |1.0 | |554.23190 |555.23972 |C2613C1H38O12 |0.07 |7.0 |7.0 |7.9 |0 |0 |0 |100 |0.042 |0 |0 |0 | |571.23923 |572.24706 |C27H40O13 |0.29 |7.3 |6.2 |8.9 |0 |0 |0 |100 |0.042 |0.6 |1.2 |1.0 | |

| | | |Gp 1 |Gp 2 |Gp 3 | | | | | | |Observed m/z |Neutral

mass |Elemental Formula |Error (ppm) |Stn 2 0m |Stn 5 0m |Stn 5 43m |Stn 7 0m |Stn 9 0m |Stn 2 1000m |IV |p-value |SAR11 Control |SAR11 Light |SAR11 Dark | |595.20279 |596.21062 |C28H36O14 |0.18 |7.2 |6.5 |6.9 |0 |0 |0 |100 |0.042 |0 |1.0 |0 | |601.30143 |602.30926 |C33H46O10 |0.26 |7.6 |8.2 |9.0 |0 |0 |0 |100 |0.042 |1.0 |1.6 |1.6 | |623.23425 |624.24208 |C30H40O14 |0.44 |8.6 |7.7 |8.5 |0 |0 |0 |100 |0.042 |0.6 |1.1 |0 | |633.29095 |634.29878 |C33H46O12 |0.23 |9.0 |10.0 |9.3 |0 |0 |0 |100 |0.042 |0 |0.6 |0 | |812.64037 |813.6482 |C50H87O7N1 |0.07 |5.0 |11.1 |6.5 |0 |0 |0 |100 |0.042 |0 |0 |0 | |

Appendix Table 3. Indicator compounds for Group 2. These compounds were determined by ISA as described in the text. Compounds that were identified by peak-height-based ISA only are indicated in italics. For each compound, the following information is presented: observed m/z value; neutral mass (observed m/z + H); elemental formula as determined with the algorithm described in the text; the error between the observed neutral mass and the theoretical mass calculated from the elemental formula; the relative peak height of the compound in each cruise sample spectrum; the indicator and p-values from ISA analysis; and the relative peak height of the compound in SAR11 laboratory incubations. The background peak height (i.e., noise) levels are shown in Table 1. Pairs of 12C / 13C isomers are indicated with numerical superscripts. Compounds enriched in the P. ubique dataset are shown in bold.

| | | |Gp 1 |Gp 2 |Gp 3 | | | | | | |Observed m/z |Neutral mass |Elemental Formula |Error (ppm) |Stn 2 0m |Stn 5 0m |Stn 5 43m |Stn 7 0m |Stn 9 0m |Stn 2 1000m |IV |p-value |SAR11 Control |SAR11 Light |SAR11 Dark | |349.20152 |350.20935 |C20H30O5 |0.07 |6.8 |9.3 |7.8 |10.4 |16.7 |0 |63 |0.020 |0.8 |1.0 |0 | |410.04220 |411.05003 |C23H13O1N3S2 |0.07 |0 |0 |0 |12.8 |51.9 |0 |100 |0.060 |0 |0 |0 | |441.26411 |442.27194 |C27H38O5 |0.03 |6.8 |11.2 |8.0 |16.7 |18.7 |0 |67 |0.035 |0.5 |0 |0 | |443.27977 |444.2876 |C27H40O5 |0.05 |8.3 |12.9 |7.5 |21.1 |21.5 |6.2 |58 |0.020 |0.7 |0.8 |0.8 | |445.29547 |446.30329 |C27H42O5 |0.15 |7.0 |13.2 |6.1 |16.8 |19.6 |0 |67 |0.035 |0 |0 |0 | |447.27468 |448.2825 |C26H40O6 |0.03 |13.4 |19.4 |11.9 |29.7 |24.3 |7.8 |54 |0.035 |1.1 |1.4 |1.5 | |451.17570 |452.18353 |C26H28O7 |0.06 |0 |0 |0 |10.3 |11.3 |0 |100 |0.060 |0.6 |1.0 |0.9 | |451.24846 |452.25629 |C28H36O5 |0.02 |0 |0 |0 |10.8 |14.4 |0 |100 |0.060 |0 |0 |0 | |453.22779 |454.23562 |C27H34O6 |0.18 |9.0 |12.8 |9.8 |23.3 |23.5 |8.4 |55 |0.020 |1.2 |1.5 |1.5 | |455.17395 |456.18178 |C22H32O8S1 |0.02 |0 |0 |0 |12.2 |10.3 |0 |100 |0.060 |0 |0 |0 | |455.24339 |456.25122 |C27H36O6 |0.06 |12.4 |20.7 |14.2 |32.0 |32.7 |11.1 |55 |0.020 |1.6 |1.9 |1.7 | |455.27976 |456.28758 |C28H40O5 |0.01 |5.9 |11.3 |7.3 |20.8 |24.4 |0 |74 |0.035 |0.6 |0.6 |0 | |457.18948 |458.1973 |C22H34O8S1 |0.30 |0 |0 |0 |9.7 |10.8 |0 |100 |0.060 |0 |0 |0 | |457.25905 |458.26687 |C27H38O6 |0.08 |16.7 |26.5 |18.2 |42.0 |38.8 |14.0 |54 |0.020 |1.8 |2.2 |2.1 | |457.29543 |458.30325 |C28H42O5 |0.06 |6.1 |14.1 |7.7 |19.8 |25.7 |0 |71 |0.035 |0.5 |0 |0 | |459.27464 |460.28247 |C27H40O6 |0.04 |16.2 |26.6 |16.8 |42.1 |35.4 |11.3 |55 |0.035 |1.8 |2.1 |2.3 | |461.29030 |462.29812 |C27H42O6 |0.04 |15.1 |25.6 |12.3 |31.9 |30.2 |8.4 |54 |0.056 |1.0 |1.2 |1.2 | |465.19121 |466.19904 |C27H30O7 |0.25 |0 |0 |0 |11.4 |12.1 |0 |100 |0.060 |1.0 |1.9 |1.6 | |467.24329 |468.25111 |C28H36O6 |0.16 |6.3 |11.6 |8.5 |18.3 |19.2 |8.0 |53 |0.049 |0.7 |0.9 |0.9 | |469.25902 |470.26685 |C28H38O6 |0.02 |8.6 |14.4 |11.1 |27.9 |24.4 |9.0 |56 |0.041 |1.1 |1.5 |1.5 | |471.274631 |472.28246 |C28H40O6 |0.06 |12.8 |21.3 |14.0 |36.1 |33.0 |9.0 |58 |0.020 |1.2 |1.5 |1.6 | |471.31105 |472.31887 |C29H44O5 |0.00 |4.9 |11.5 |6.9 |20.0 |22.9 |0 |73 |0.035 |0 |0 |0 | |472.278081 |473.2859 |C2713C1H40O6 |0.12 |0 |0 |0 |10.7 |10.4 |0 |100 |0.060 |0 |0 |0 | |473.29031 |474.29814 |C28H42O6 |0.01 |13.4 |22.8 |14.6 |33.2 |29.6 |9.1 |55 |0.035 |1.0 |1.1 |1.3 | |475.30599 |476.31382 |C28H44O6 |0.06 |8.8 |20.0 |9.6 |20.7 |21.1 |0 |62 |0.035 |0.8 |0.9 |1.0 | |479.20696 |480.21479 |C28H32O7 |0.04 |0 |0 |0 |12.1 |10.1 |0 |100 |0.060 |0 |0.6 |0.8 | |

| | | |Gp 1 |Gp 2 |Gp 3 | | | | | | |Observed m/z |Neutral mass |Elemental Formula |Error (ppm) |Stn 2 0m |Stn 5 0m |Stn 5 43m |Stn 7 0m |Stn 9 0m |Stn 2 1000m |IV |p-value |SAR11 Control |SAR11 Light |SAR11 Dark | |481.18622 |482.19405 |C27H30O8 |0.04 |5.2 |7.3 |7.0 |14.6 |11.9 |0 |67 |0.020 |0.9 |1.5 |1.5 | |483.20516 |484.21299 |C24H36O8S1 |0.21 |0 |0 |0 |11.4 |10.4 |0 |100 |0.060 |0 |0 |0 | |483.27462 |484.28244 |C29H40O6 |0.09 |6.6 |11.2 |7.2 |25.1 |22.3 |0 |74 |0.020 |0.8 |1.1 |1.1 | |483.31109 |484.31892 |C30H44O5 |0.08 |0 |0 |0 |16.7 |12.6 |0 |100 |0.060 |0 |0 |0 | |485.25392 |486.26174 |C28H38O7 |0.02 |18.3 |27.5 |21.3 |43.7 |35.3 |16.8 |50 |0.020 |1.7 |2.4 |2.8 | |485.290362 |486.29819 |C29H42O6 |0.10 |7.7 |17.1 |12.6 |35.2 |33.6 |0 |73 |0.035 |0.7 |1.0 |1.2 | |486.293752 |487.30158 |C2813C1H42O6 |0.17 |0 |0 |0 |12.7 |9.2 |0 |100 |0.060 |0 |0 |0 | |487.269583 |488.2774 |C28H40O7 |0.00 |19.8 |31.0 |25.3 |48.4 |36.1 |14.9 |51 |0.020 |2.6 |3.7 |4.1 | |487.30610 |488.31393 |C29H44O6 |0.28 |8.1 |16.5 |10.5 |35.0 |32.1 |0 |74 |0.035 |0 |0 |0 | |488.272853 |489.28067 |C2713C1H40O7 |-0.18 |6.8 |8.5 |7.9 |15.4 |11.2 |0 |63 |0.020 |1.0 |1.1 |1.5 | |489.28522 |490.29305 |C28H42O7 |0.01 |21.1 |31.4 |23.0 |44.4 |35.6 |14.2 |50 |0.035 |2.2 |2.8 |3.2 | |489.32163 |490.32946 |C29H46O6 |0.04 |7.7 |15.7 |8.7 |22.6 |23.1 |0 |68 |0.035 |0.8 |0 |1.0 | |491.30081 |492.30864 |C28H44O7 |0.14 |13.1 |20.5 |11.6 |24.2 |21.4 |7.1 |51 |0.035 |1.1 |1.4 |1.9 | |495.29565 |496.30347 |C27H44O8 |0.29 |6.8 |8.6 |6.9 |10.6 |12.0 |0 |60 |0.020 |0.8 |1.0 |1.2 | |497.25393 |498.26176 |C29H38O7 |0.01 |10.1 |16.3 |14.2 |26.9 |24.6 |11.9 |50 |0.041 |1.5 |2.1 |2.2 | |497.29033 |498.29816 |C30H42O6 |0.03 |0 |9.6 |7.3 |22.5 |18.2 |0 |78 |0.064 |0.5 |0.6 |0 | |499.26950 |500.27732 |C29H40O7 |0.16 |13.1 |21.4 |18.2 |35.7 |32.9 |11.2 |54 |0.020 |1.3 |1.8 |2.5 | |499.305924 |500.31374 |C30H44O6 |0.09 |5.0 |10.0 |8.9 |30.1 |27.9 |0 |78 |0.020 |0 |0 |0.8 | |500.309264 |501.31709 |C2913C1H44O6 |-0.12 |0 |0 |0 |12.0 |9.3 |0 |100 |0.060 |0 |0 |0 | |501.285295 |502.29312 |C29H42O7 |0.13 |18.3 |31.6 |25.4 |53.4 |45.8 |14.2 |56 |0.020 |2.4 |3.2 |4.0 | |501.321686 |502.32951 |C30H46O6 |0.13 |7.1 |15.5 |11.9 |47.3 |38.5 |0 |79 |0.020 |0.8 |0.9 |1.3 | |502.288675 |503.2965 |C2813C1H42O7 |0.18 |5.2 |7.7 |6.5 |15.2 |13.7 |0 |69 |0.020 |0.8 |1.0 |1.2 | |502.325006 |503.33283 |C2913C1H46O6 |0.07 |0 |0 |0 |13.0 |12.9 |0 |100 |0.060 |0 |0 |0 | |503.300787 |504.30861 |C29H44O7 |0.20 |17.6 |27.5 |22.0 |46.7 |40.5 |9.7 |58 |0.020 |1.7 |2.2 |2.9 | |503.33723 |504.34506 |C30H48O6 |0.06 |7.0 |14.1 |9.2 |30.9 |28.4 |0 |75 |0.035 |0.5 |0.6 |1.0 | |504.304177 |505.312 |C2813C1H44O7 |-0.12 |5.0 |9.4 |7.7 |15.5 |14.3 |0 |67 |0.035 |0.6 |0.8 |0.9 | |505.31652 |506.32434 |C29H46O7 |0.02 |13.2 |21.7 |14.9 |29.9 |25.3 |0 |62 |0.035 |1.1 |1.4 |1.8 | |509.18097 |510.18880 |C28H30O9 |0.37 |0 |0 |0 |10.3 |10.4 |0 |100 |0.060 |0.7 |1.1 |1.3 | |509.25388 |510.26171 |C30H38O7 |0.09 |5.8 |9.2 |9.6 |15.4 |14.3 |0 |64 |0.020 |1.0 |1.1 |1.3 | |511.20002 |512.20785 |C25H36O9S1 |0.30 |0 |0 |0 |10.4 |9.4 |0 |100 |0.060 |0 |0.6 |0 | |511.26949 |512.27732 |C30H40O7 |0.17 |7.7 |11.5 |9.8 |18.6 |16.1 |0 |64 |0.020 |1.1 |1.5 |1.6 | |511.29056 |512.29838 |C27H44O9 |0.30 |7.1 |10.6 |7.4 |11.3 |20.0 |0 |65 |0.035 |0.9 |1.2 |1.3 | |513.28511 |514.29293 |C30H42O7 |0.24 |8.8 |17.0 |14.2 |34.6 |26.5 |9.1 |58 |0.041 |0.7 |1.1 |1.5 | |

| | | |Gp 1 |Gp 2 |Gp 3 | | | | | | |Observed m/z |Neutral mass |Elemental Formula |Error (ppm) |Stn 2 0m |Stn 5 0m |Stn 5 43m |Stn 7 0m |Stn 9 0m |Stn 2 1000m |IV |p-value |SAR11 Control |SAR11 Light |SAR11 Dark | |515.30079 |516.30862 |C30H44O7 |0.17 |12.7 |23.8 |20.6 |55.9 |39.9 |9.9 |62 |0.020 |1.4 |2.0 |2.5 | |517.31653 |518.32436 |C30H46O7 |0.00 |12.2 |23.3 |17.9 |53.4 |42.7 |7.6 |65 |0.020 |1.6 |2.1 |2.7 | |519.33219 |520.34002 |C30H48O7 |0.02 |10.7 |18.3 |12.4 |31.8 |24.0 |0 |67 |0.035 |0.7 |1.0 |1.2 | |525.17607 |526.1839 |C28H30O10 |0.00 |0 |0 |0 |9.4 |9.6 |0 |100 |0.060 |0.8 |1.4 |1.4 | |529.17080 |530.17863 |C27H30O11 |0.34 |0 |0 |0 |16.7 |9.9 |0 |100 |0.060 |1.0 |2.4 |2.4 | |531.29578 |532.30361 |C30H44O8 |0.03 |19.5 |30.5 |26.5 |52.2 |36.4 |14.3 |53 |0.020 |2.3 |3.0 |3.6 | |531.33215 |532.33998 |C31H48O7 |0.05 |0 |0 |0 |10.5 |10.0 |0 |100 |0.060 |0 |0 |0 | |533.31142 |534.31925 |C30H46O8 |0.04 |14.0 |23.1 |20.7 |41.1 |30.5 |8.7 |56 |0.020 |1.5 |1.9 |2.4 | |535.32710 |536.33493 |C30H48O8 |0.02 |10.7 |15.4 |11.0 |25.7 |21.2 |0 |65 |0.035 |0.6 |0 |0.9 | |541.28009 |542.28791 |C31H42O8 |0.10 |5.7 |10.3 |9.9 |14.8 |11.6 |0 |61 |0.035 |1.2 |1.5 |1.7 | |543.29582 |544.30364 |C31H44O8 |0.05 |6.1 |11.0 |9.7 |15.4 |14.8 |0 |63 |0.035 |1.0 |1.3 |1.4 | |545.31136 |546.31918 |C31H46O8 |0.16 |5.1 |8.6 |7.6 |15.5 |13.8 |0 |67 |0.020 |0.7 |1.0 |1.0 | |549.30639 |550.31422 |C30H46O9 |0.06 |12.3 |18.1 |16.4 |28.4 |19.4 |0 |61 |0.020 |0.6 |0.8 |0.9 | |551.32204 |552.32987 |C30H48O9 |0.06 |5.8 |8.6 |7.5 |11.8 |11.6 |0 |61 |0.035 |0.5 |0.7 |0 | |556.00140 |557.00922 |-- |-- |0 |0 |0 |10.6 |10.4 |0 |100 |0.060 |3.6 |1.7 |2.4 | |565.28347 |566.29130 |C30H46O8S1 |0.07 |0 |0 |0 |9.3 |9.4 |0 |100 |0.060 |0 |0 |0 | |567.25953 |568.26735 |C32H40O9 |0.21 |4.7 |7.7 |8.2 |13.2 |11.5 |0 |64 |0.020 |1.1 |1.4 |1.6 | |634.66673 |635.67456 |-- |-- |52.4 |68.0 |69.4 |100.6 |100.6 |0 |61 |0.020 |0 |0 |0 | |

................
................

In order to avoid copyright disputes, this page is only a partial summary.

Google Online Preview   Download