#METABOLOMICS WORKBENCH bpdurham_20190329_143038 DATATRACK_ID:1690 STUDY_ID:ST001184 ANALYSIS_ID:AN001971 PROJECT_ID:PR000797 VERSION 1 CREATED_ON May 23, 2019, 3:59 pm #PROJECT PR:PROJECT_TITLE Sulfonates in marine plankton PR:PROJECT_SUMMARY C2- and C3-sulfonates were quantified in marine plankton particulate samples. PR:INSTITUTE University of Washington PR:DEPARTMENT Oceanography PR:LABORATORY Ingalls PR:LAST_NAME Durham PR:FIRST_NAME Bryndan PR:ADDRESS Benjamin Hall Rm 330 PR:EMAIL bpdurham@uw.edu PR:PHONE 206-685-4196 PR:FUNDING_SOURCE NSF and Simons Foundation PR:PUBLICATIONS Durham et al., Nature Microbiology #STUDY ST:STUDY_TITLE Sulfonates in marine plankton ST:STUDY_SUMMARY C2- and C3-sulfonates were quantified in marine plankton particulate samples. ST:INSTITUTE University of Washington ST:DEPARTMENT Oceanography ST:LABORATORY Ingalls ST:LAST_NAME Durham ST:FIRST_NAME Bryndan ST:ADDRESS Benjamin Hall Rm 330 ST:EMAIL bpdurham@uw.edu ST:PHONE 206-685-4196 #SUBJECT SU:SUBJECT_TYPE Other SU:SUBJECT_SPECIES Marine Plankton #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 161107_Smp_2090_A Replicate:A SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 161107_Smp_2090_B Replicate:B SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 161107_Smp_2090_C Replicate:C SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_A Replicate:A SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_B Replicate:B SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_C Replicate:C SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_A Replicate:A SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_B Replicate:B SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_C Replicate:C SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 161107_Smp_Np_A Replicate:A SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 170213_Smp_Np_B Replicate:B SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 161107_Smp_Np_C Replicate:C SUBJECT_SAMPLE_FACTORS Phaeodactylum tricornutum CCMP2561 170213_Smp_Pt_A Replicate:A SUBJECT_SAMPLE_FACTORS Phaeodactylum tricornutum CCMP2561 161107_Smp_Pt_F Replicate:F SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_A Replicate:A SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_B Replicate:B SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_C Replicate:C SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_A Replicate:A SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_B Replicate:B SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_C Replicate:C SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_A Replicate:A SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_E Replicate:E SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_F Replicate:F SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_A Replicate:A SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_B Replicate:B SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_C Replicate:C SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_A Replicate:A SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_B Replicate:B SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_C Replicate:C SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_A Replicate:A SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_B Replicate:B SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_C Replicate:C SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_A Replicate:A SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_B Replicate:B SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_C Replicate:C SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_A Replicate:A SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_B Replicate:B SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_C Replicate:C SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_A Replicate:A SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_B Replicate:B SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_C Replicate:C SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_B Replicate:B SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_C Replicate:C SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_D Replicate:D SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314x 170821_Smp_1314P_A Replicate:A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314x 170821_Smp_1314P_B Replicate:B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314x 170821_Smp_1314P_C Replicate:C SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_A Replicate:A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_B Replicate:B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_C Replicate:C SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_D Replicate:D SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_E Replicate:E SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_F Replicate:F SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_A Replicate:A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_B Replicate:B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_C Replicate:C SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH7803 161114_Smp_7803_B Replicate:B SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH7803 161114_Smp_7803_F Replicate:F SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH8102 161114_Smp_8102_A Replicate:A SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH8102 161114_Smp_8102_F Replicate:F SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_A Replicate:A SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_B Replicate:B SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_C Replicate:C SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_A Replicate:A SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_B Replicate:B SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_C Replicate:C SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_A Replicate:A SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_B Replicate:B SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_C Replicate:C SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 161107_Smp_SA55_A Replicate:A SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 161107_Smp_SA55_B Replicate:B SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 170117_Smp_SA55_C Replicate:C SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 161116_Smp_SA7_A Replicate:A SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 161116_Smp_SA7_B Replicate:B SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 170117_Smp_SA7_C Replicate:C SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_A Replicate:A SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_B Replicate:B SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_C Replicate:C SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_A Replicate:A SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_B Replicate:B SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_C Replicate:C SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_A Replicate:A SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_B Replicate:B SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_A Replicate:A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_A Replicate:A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_A Replicate:A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA44 170117_Smp_SA44_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA44 170117_Smp_SA44_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_A Replicate:A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_C Replicate:C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_A Replicate:A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_B Replicate:B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_C Replicate:C SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161107_Smp_SA42_A Replicate:A SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161107_Smp_SA42_B Replicate:B SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161107_Smp_SA42_C Replicate:C SUBJECT_SAMPLE_FACTORS Diel_study_S6C1 160627_Smp_1R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S6C1 160627_Smp_1R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S6C1 160627_Smp_1R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S7C1 160627_Smp_2R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S7C1 160627_Smp_2R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S7C1 160627_Smp_2R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S8C1 160627_Smp_3R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S8C1 160627_Smp_3R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S8C1 160627_Smp_3R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S11C1 160627_Smp_4R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S11C1 160627_Smp_4R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S11C1 160627_Smp_4R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S14C1 160627_Smp_5R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S14C1 160627_Smp_5R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S14C1 160627_Smp_5R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S15C1 160627_Smp_6R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S15C1 160627_Smp_6R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S15C1 160627_Smp_6R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S16C1 160627_Smp_7R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S16C1 160627_Smp_7R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S16C1 160627_Smp_7R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S17C1 160627_Smp_8R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S17C1 160627_Smp_8R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S17C1 160627_Smp_8R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S18C1 160627_Smp_9R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S18C1 160627_Smp_9R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S18C1 160627_Smp_9R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S19C1 160627_Smp_10R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S19C1 160627_Smp_10R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S19C1 160627_Smp_10R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S20C1 160705_Smp_11R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S20C1 160711_Smp_11R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S20C1 160711_Smp_11R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S21C1 160705_Smp_12R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S21C1 160705_Smp_12R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S21C1 160711_Smp_12R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S22C1 160705_Smp_13R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S22C1 160705_Smp_13R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S22C1 160705_Smp_13R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S23C1 160705_Smp_14R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S23C1 160705_Smp_14R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S23C1 160711_Smp_14R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S24C1 160705_Smp_15R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S24C1 160705_Smp_15R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S24C1 160705_Smp_15R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S26C1 160705_Smp_16R2 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S26C1 160711_Smp_16R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S26C1 160705_Smp_16R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S28C1 160705_Smp_17R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S28C1 160705_Smp_17R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S28C1 160705_Smp_17R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S29C1 160705_Smp_18R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S29C1 160711_Smp_18R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S29C1 160711_Smp_18R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S30C1 160705_Smp_19R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S30C1 160705_Smp_19R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S30C1 160705_Smp_19R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_S31C1 160705_Smp_20R1 Replicate:1 SUBJECT_SAMPLE_FACTORS Diel_study_S31C1 160705_Smp_20R2 Replicate:2 SUBJECT_SAMPLE_FACTORS Diel_study_S31C1 160705_Smp_20R3 Replicate:3 SUBJECT_SAMPLE_FACTORS Diel_study_pooled pooled sample Replicate:1 #COLLECTION CO:COLLECTION_SUMMARY Cultured marine plankton cells grown to mid-to-late exponential phase were CO:COLLECTION_SUMMARY filtered onto 0.2-micron filters and extracted for metabolites as described in CO:COLLECTION_SUMMARY methods. Environmental plankton samples were collected onto 0.2-micron filters CO:COLLECTION_SUMMARY during a diel study (Diel_study_StationCastNumber) in the North Pacific. CO:SAMPLE_TYPE Plankton cells #TREATMENT TR:TREATMENT_SUMMARY Marine plankton cells were cultured according to standard protocols, and TR:TREATMENT_SUMMARY environmental samples were collected in situ. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Marine plankton cells were extracted using the described protocols. SP:SAMPLEPREP_PROTOCOL_FILENAME SP_Ingalls_extraction_protocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:METHODS_FILENAME CH_Ingalls_LC_protocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE MS_Ingalls_MS_protocol.pdf #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS See protocol. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS picomoles per liter of filtered seawater MS_METABOLITE_DATA_START Samples 160627_Smp_1R1 160627_Smp_1R2 160627_Smp_1R3 160627_Smp_2R1 160627_Smp_2R2 160627_Smp_2R3 160627_Smp_3R1 160627_Smp_3R2 160627_Smp_3R3 160627_Smp_4R1 160627_Smp_4R2 160627_Smp_4R3 160627_Smp_5R1 160627_Smp_5R2 160627_Smp_5R3 160627_Smp_6R1 160627_Smp_6R2 160627_Smp_6R3 160627_Smp_7R1 160627_Smp_7R2 160627_Smp_7R3 160627_Smp_8R1 160627_Smp_8R2 160627_Smp_8R3 160627_Smp_9R1 160627_Smp_9R2 160627_Smp_9R3 160627_Smp_10R1 160627_Smp_10R2 160627_Smp_10R3 160705_Smp_11R1 160711_Smp_11R2 160711_Smp_11R3 160705_Smp_12R1 160705_Smp_12R2 160711_Smp_12R3 160705_Smp_13R1 160705_Smp_13R2 160705_Smp_13R3 160705_Smp_14R1 160705_Smp_14R2 160711_Smp_14R3 160705_Smp_15R1 160705_Smp_15R2 160705_Smp_15R3 160705_Smp_16R2 160711_Smp_16R2 160705_Smp_16R3 160705_Smp_17R1 160705_Smp_17R2 160705_Smp_17R3 160705_Smp_18R1 160711_Smp_18R2 160711_Smp_18R3 160705_Smp_19R1 160705_Smp_19R2 160705_Smp_19R3 160705_Smp_20R1 160705_Smp_20R2 160705_Smp_20R3 Factors Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:2 Replicate:3 DHPS 56.94795283 528.9746278 432.1114514 315.9243128 771.5035124 1527.930893 1761.605319 5043.952082 666.9055094 2311.33937 2421.629807 3715.430896 2425.434621 731.5779973 2816.277015 1154.30698 444.525155 399.4464836 285.4659072 915.7151023 251.411925 925.0540205 486.9237334 808.8758561 723.5173695 762.4252386 1510.949359 1935.683896 2449.279741 1981.820185 764.6915431 1526.639718 623.0697266 244.6109111 340.7277897 454.2257133 766.4159003 1248.89011 774.0784143 967.5876163 1044.291434 1562.457741 2604.585581 1908.679981 881.9678869 2907.226097 1856.918435 1142.237155 3189.594547 910.1565079 906.4405015 1142.444503 1512.726533 1117.889267 552.5665645 331.2208966 933.4392525 876.7842782 817.6615327 823.8373198 cysteate 4.42150735 0.493252234 3.071355759 7.601563502 4.291812327 0.59220784 7.195938152 0.466944595 6.103194309 2.901024962 3.365803459 4.24931929 2.863949006 3.805281032 6.984769837 6.801304379 3.93076458 4.389458736 10.76519375 4.64638494 2.524962454 2.046432274 4.050739419 1.066195591 4.955455603 6.113573586 16.05850215 0.672709718 2.504253942 0.439942725 0.615695514 0.83701223 2.432993222 0.90770841 0.192485797 0.967525546 0.20766468 5.133370169 0.350299746 4.649492982 0.510718795 11.48697194 3.442103897 2.632167382 0.128673113 5.188074348 1.56515786 1.734863939 4.016191644 1.937820637 0.304760344 0.150553431 2.997014152 7.039614628 0.630429153 2.563754228 0.816205346 1.148483024 0.511726721 3.543761792 sulfolactate 2.64564139 3.587628714 6.45068142 4.005653025 3.718889594 6.248777504 4.320685061 12.42104062 2.872351591 2.753558414 3.607932411 6.069351816 3.317884741 4.609132345 3.482213055 3.389648972 1.722947369 2.997936751 10.67553257 5.046443107 4.411354679 3.276076874 3.581210358 0.99445302 9.591438291 4.437518207 3.828772662 6.825599459 4.918702792 6.972932708 7.087634992 2.022817022 3.958476832 3.272351393 8.337265275 5.831409327 7.280148564 5.904366485 4.225991036 4.440721368 9.747186064 11.29105656 8.84309221 9.654764998 4.756581411 4.844078345 10.26292506 4.062721247 6.505647497 3.40500797 5.236675522 7.509148151 7.723110928 3.502476251 7.467599685 6.631691437 5.745128186 12.68687597 7.728680776 3.926664805 isethionate 3.57130745 14.57463601 10.48121116 12.60354513 31.42081533 19.56112543 33.7398591 55.227529 45.78464072 49.9553101 50.08233631 50.60148759 53.9987569 24.98670242 78.72981307 30.07656056 14.74463426 17.20468275 11.30005387 20.70313636 12.80935553 22.57246057 17.14279594 30.54924884 36.43275923 29.66948085 43.54726592 79.32737525 46.83273625 45.98212367 15.5138205 23.66934959 15.3436 5.890608305 5.349148912 9.084205001 10.50018035 18.37764132 10.86283436 27.97461135 16.22393757 24.93664596 36.30487052 28.40422552 13.64287384 32.45720749 28.68313529 11.48047733 28.70796426 9.335329153 12.56717202 13.91849507 15.29205953 18.45363768 8.739684015 7.428639067 16.40930572 9.324601426 13.59218892 11.75822248 taurine 19.06741488 54.78992 42.90228318 209.0268326 65.65171471 51.14880631 71.7303287 94.6193868 114.7706263 135.1765251 104.2630367 80.3175271 82.99041287 73.44569172 208.5850659 68.07036549 51.50888103 69.5689167 175.5882999 51.23440121 81.19439348 118.2203432 51.21551633 102.4723268 73.81195759 89.39214113 80.17884137 168.2177379 67.60108113 135.0971105 43.03155902 83.37464891 70.97391723 23.49620747 25.91095061 58.72841712 27.876123 71.98003113 48.71561299 268.4904516 59.09990674 64.62149655 152.3213075 61.50679103 65.48143843 105.4970911 114.3649794 43.74116977 84.96052293 75.44261176 119.4628531 62.35730826 88.78884601 92.26232831 56.83907049 52.27952021 64.09451371 67.00346509 81.20699925 61. MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID quantitated m/z DHPS C19675 155.0011 cysteate C00506 167.9966 sulfolactate C16069 168.9812 isethionate C05123 124.9904 taurine C00245 124.0064 METABOLITES_END #END