Dataset: 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

Samples 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.