Results from one participating lab in a liquid chromatography–mass spectrometry (LC-MS) inter-lab study of marine dissolved organic matter and algal extracts. These results are from lab number 5 (Kujawinski) from analyses that took place in May of 2021 that used both seawater from Ellen Browning Scripps Memorial Pier, San Diego, CA, and cultures. The dataset from lab number 5 contains three types of files from 68 analytical runs on an Orbitrap Fusion Lumos mass spectrometer. There are three ...
Show moreSamples were provided by Jeffrey Hawkes from Uppsala University as part of an inter-lab comparison study which is being run by Hawkes, Daniel Petras (University of Tbingen), and Carsten Simon (ETH Zurich). The seven samples being analyzed include a quality control sample, a blank, a marine sample, an algal lysate, and three samples that are a combination of the marine sample and the algal lysate (A45M : 450 ppm A and 4500 ppm M; A15M: 150 ppm A and 4500 ppm M; A5M: 50 ppm A and 4500 ppm M).
The samples range from 100% seawater to 100% culture. The seawater was collected from the Ellen Browning Scripps Memorial Pier on the 26th of February 2021 between 11:00 and 19:00 PDT. That pier is here: 32.8663° N, 117.2546° W
See Supplemental Files section for further sample preparation procedures and details relevant to all labs participating in the study.
Kujawinski lab (lab 5) parameters:
Massive ID: MSV000087588
Mass Spec Type: Orbitrap Fusion Lumos
LC Type: UHPLC
Column Name: Waters Acquity HSS T3
Column Dimesions:2.1 x 100 mm, 1.8 um, 0.4
Gradient Length [min]: 10
Total Method length [min]: 17
Gradient: "5% to 50% B (7 min), 50% to 99% B (10 min), 99% to 99% B (13min), 5% to 5% B (17Min)"
-->MS1 parameters
Mass Range: 150-1500
MS1 Resolution: 500000
Micro Scans: 1
Max fill time MS1:200
AGC MS1: default
DDA Duty Cycle Time: ~1 sec
-->MS/MS parameters
Mass Range: 150-1500
MS1 Resolution: 120000
MS2 Resolution: 30000
Micro Scans: 1
Max fill time MS1: 100
Max fill time MS2: 100
AGC MS1: default
AGC MS2: default
Stepped collision energy: 20,30,40
MS/MS Threshold Absolute: 2.50E+04
TopN DDA: 5
Dynamic Exclusion: 5
DDA Duty Cycle Time: ~1 sec
Instruments:
The samples were analyzed on a Orbitrap Fusion Lumos. The instrument parameters were as follows:
Stationary phase: Waters Acquity HSS T3 column with 2.1 mm x 100 mm.
Particle size: 1.8m
Mobile phase: LC-MS grade water (A), acetonitrile (B) with 0.1% formic acid (FA) each.
Gradient: Start at 5% B, increase to 50% B at 7 min, increase to 99% B at 10 min, 3 min washout phase at 99% B, 4 min equilibration phase at 5% B (method length = 17 min).
Flow rate: 0.4 mL/min with a 5 ul injection.
Kujawinski, E., Longnecker, K. (2021) Results from lab number 5 from an LCMS inter-lab study of marine dissolved organic matter and algal extracts from analyses in May of 2021 that used both San Diego, CA seawater and laboratory cultures. Biological and Chemical Oceanography Data Management Office (BCO-DMO). (Version 1) Version Date 2021-08-27 [if applicable, indicate subset used]. http://lod.bco-dmo.org/id/dataset/859694 [access date]
Terms of Use
This dataset is licensed under Creative Commons Attribution 4.0.
If you wish to use this dataset, it is highly recommended that you contact the original principal investigators (PI). Should the relevant PI be unavailable, please contact BCO-DMO (info@bco-dmo.org) for additional guidance. For general guidance please see the BCO-DMO Terms of Use document.