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A Presentation at Agilent Hospitality VIP Event
Yongdong Wang, PhD
Cerno Bioscience
Norwalk, CT, USA
June 6, 2018
Accurate Mass for GC/MSD & LC/MSD
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Agenda
• Cerno’s Novel MS Calibration: Why & How
• Application to GC/MSD
• Application to LC/MSD
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Cerno/Agilent
• Startup in Norwalk, CT, USA
• MS calibration & analysis technology
• 14 granted/pending patents world-wide
• MassWorks™ software product:
– Standalone post acquisition application software
– V1.0, PittCon Bronze Medal (now V5.0)
– Supports nearly all MS systems but works the best on Agilent MSD
– Over 1,200 customers in US, Canada, Europe, Japan, China etc
• Agilent partnership
• Key function: the only approach for accurate mass formula
determination / compound ID with a quadrupole MS
• Real key technical advance: Spectral Accuracy
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Actual MS (Profile/Raw): C25H23N2OS+
398 400 402 404 4060
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
m/z
Rel.
Ab
un
da
nc
e
Quadrupole, R = 800
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After MS Centroiding: C25H23N2OS+
398 400 402 404 4060
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0.6
0.7
0.8
m/z
Rel.
Ab
un
dan
ce
Quadrupole, R = 800
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True Mass Spectrum: C25H23N2OS+
398 400 402 404 4060
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m/z
Rel.
Ab
un
da
nc
eTrue Mass Spectrum @ R = Infinity
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Enough Details Even at Low Res
398 399 400 401 402 403 404 405 4060
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m/z
Rel.
Ab
un
da
nc
eMass Spectra @ R=800
C25H23N2OS
C4H19N16OF2NaP
C20H27N2FNaP2
C9H33N6O3S2P2
C10H27N10OS3
“33S”“15N”“2H”
“13C”
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8
259 260 261 262 263m/z
Raw Profile Mass SpectrumRaw Profile MS and True MSm/z-Only CalibrationTrue Mass SpectrumTrue & Fully Calibrated MS
Mass Accuracy
Plus
Spectral Accuracy
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410.4
724
411.4
753
412.4
835
413.4
112
415.0
452
0
5000000
10000000
15000000
20000000
25000000
30000000
35000000
40000000
45000000
50000000
409.5 410.0 410.5 411.0 411.5 412.0 412.5 413.0 413.5 414.0 414.5 415.0 415.5
Average of all RT Windows - C:\TestData\T42Desktop\BobStrife\MS-MS\101306_1.raw\_FUNC001.crn
co
un
ts
m/z
Mass Accuracy
Raw: mass accuracy ±0.2~0.5Da
Calibrated: mass accuracy ±0.002~0.005Da
100x better mass accuracy
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±5mDa/400Da = ±12ppm ?!
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Tough… Even for TOF
Row Formula Mono Isotope Mass Error (mDa) Mass Error (ppm) Spectral Accuracy RMSE DBE
1 C19H15N10O 399.1425 0.0 0.0 95.2421 5.09E+05 17.5
2 C19H23N6S2 399.1420 0.5 1.2 95.3603 4.96E+05 11.5
3 C6H23N8O12 399.1430 -0.5 -1.2 85.5297 1.55E+06 -0.5
4 C11H19N12O3S 399.1418 0.7 1.7 91.1774 9.43E+05 8.5
5 C14H27N2O9S 399.1432 -0.7 -1.7 90.9037 9.72E+05 2.5
6 C11H27N8O2S3 399.1414 1.1 2.9 88.0757 1.27E+06 2.5
7 C26H23O2S 399.1413 1.2 2.9 98.7355 1.35E+05 15.5
8 C22H23O7 399.1438 -1.3 -3.3 95.8267 4.46E+05 11.5
9 C18H19N6O5 399.1411 1.4 3.4 94.2692 6.13E+05 12.5
10 C15H31N2O4S3 399.1440 -1.5 -3.9 89.2286 1.15E+06 1.5
11 C18H27N2O4S2 399.1407 1.8 4.6 93.4288 7.02E+05 6.5
12 C7H19N12O8 399.1443 -1.8 -4.6 87.3267 1.35E+06 4.5
13 C10H23N8O7S 399.1405 2.0 5.0 89.1816 1.16E+06 3.5
14 C15H23N6O5S 399.1445 -2.0 -5.0 92.9282 7.56E+05 7.5
15 C23H27O2S2 399.1447 -2.2 -5.5 96.0715 4.20E+05 10.5
16 C23H19N4O3 399.1452 -2.7 -6.7 96.3067 3.95E+05 16.5
17 C17H23N2O9 399.1398 2.7 6.7 92.8259 7.67E+05 7.5
18 C8H23N12O3S2 399.1452 -2.7 -6.8 88.2131 1.26E+06 3.5
19 C16H27N6S3 399.1454 -2.9 -7.2 91.0878 9.53E+05 6.5
20 C8H15N16O4 399.1457 -3.2 -7.9 89.0377 1.17E+06 9.5
… … … … … … … …
61 C17H27N4O3S2 399.1519 -9.4 -23.6 93.2796 7.18E+05 6.5
±5p
pm
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Enters Spectral Accuracy…
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399.1
433
400.1
520
401.1
496
402.1
394
403.0
832
403.9
872
405.0
512
397.0
712
396.4
632
0
5000000
10000000
15000000
20000000
25000000
30000000
35000000
396 397 398 399 400 401 402 403 404 405
Average of Scans 14 thru 49 (0.25 to 0.87)
co
un
ts
m/z
Spectral Accuracy
Calibrated MS
Theoretical MS
Unparalleled
Spectral Accuracy
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Technology:
Patented, Peer-Reviewed & Published
Wang, Y.; Gu, M.
Anal. Chem.
2010, 82, 7055-7062 (17).
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Agilent/Cerno Partnership
• MassWorks for GC/MSD, Agilent Part # G6851AA
• MassWorks for LC/MSD, Agilent Part # G6887AA
• Specially configured version with highly attractive pricing
when bundled with new MSD purchase
• Unique ease of use:
▪ GC/MSD-only AutoCal™
• Unique spec among all SQ systems:
• Mass accuracy: ±0.005 Da
• Spectral accuracy: 99%
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GC/MSD: Hardware Advantages
• Heated gold-coated ceramic quads
– Superb stability and reproducibility /how to quantify?
– High mass accuracy demonstratable w/ RIGHT calibration
• Raw Scan (Profile) mode readily available!
• None of detrimental on-board processing/filtering
– Compromised spectral accuracy
• Wide (5-6 orders of) linear dynamic range
– High spectral accuracy
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GC/MS: Readily Available Cal Gas
• Available on all GC/MS systems
• Computer-controllable & user-programmable
• Fragment ions covering 45-550Da
• Even internal to a GC/MS run
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10000
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14000
50 100 150 200 250 300 350 400 450 500
Average of Scans 1398 thru 1439 (12.23 to 12.47)
coun
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m/z
GC Peak of Unknown
PF
TB
A V
alv
e O
n
PF
TB
A V
alv
e O
ff
CF3+
C9F20N+
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AutoCal™: Out-of-Box Accurate Mass
Mass accurate to 0.00x Da
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Unique Specifications for 5977
Mass Accuracy 1-uL injection of a 100-pg/uL OFN standard scanning from
50-300 u will give its monoisotope at m/z 271.987 ± 0.005
Spectral Accuracy 1-uL injection of a 100-pg/uL OFN standard scanning from
50-300 u will give 99.0% spectral accuracy
EI SIM IDL (Helium
Carrier gas with Auto
Liquid Sampler)
10 fg or less IDL for Extractor ion source, turbo molecular pump system
24 fg or less for Inert EI source, turbo molecular pump system
30 fg or less for Inert EI source, diffusion pump system IDL statistically derived at 99%
confidence level from the area precision of eight sequential splitless injections of 100 fg
OFN,monitoring m/z 272.
EI scan S/N (Helium
carrier gas manual
injection)
1500:1 or higher S/N for Extractor ion source, turbo molecular pump system
600:1 or higher for Inert EI Ion Source, turbo molecular pump system
300:1 or higher for Inert EI Ion Source, diffusion pump system
These numbers will be given by 1-μL injection of 1 pg/μL OFN standard scanning from 50
to 300 u at nominal 272.0 u ion.
PCI scan S/N (Methane) 125:1 S/N will be given by 1-μL injection of 100-pg/μL BZP2 standard scanning from 80 to
230 u at nominal 183 u ion
NCI scan S/N (Methane) 600:1 S/N will be given by 2-μL injection of 100 fg/μL OFN standard scanning from 50 to
300 u at nominal 272 u ion
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Unique Specifications for LC/MSD
5991-7829EN: InfinityLab LC/MSD SeriesAgilent LC/MSDFor OpenLAB CDS and OpenLAB CDS ChemStation Edition
5991-7830EN:InfinityLab LC/MSD SeriesAgilent LC/MSD XTFor OpenLAB CDS and OpenLAB CDS ChemStation Edition
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Applications
• Elemental composition determination
(research/education/teaching)
• Forensics chemistry
• Pharma impurity ID
• Spectral accuracy for mixture analysis➢ M+ and (M-H)+ in EI
➢ Labeled isotopes
➢ LC or MS peak purity: deamidation of biologics
➢ Metal organics, catalyst etc
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Elemental Composition Determination
Rank FormulaSpectral
Accuracy (%)
27 C20O2 90.62
Rank FormulaSpectral
Accuracy (%)
21 C2HN2O3F9 93.34
Rank FormulaSpectral
Accuracy (%)
16 C15N2O4 94.61
Rank FormulaSpectral
Accuracy (%)
10 C4N8O7 96.82
Rank FormulaSpectral
Accuracy (%)
5 C7HN4O7F 98.17
Rank FormulaSpectral
Accuracy (%)
4 C10N4O6 98.38
Rank FormulaSpectral
Accuracy (%)
3 C9H2N2O6F2 99.04
Rank FormulaSpectral
Accuracy (%)
2 C10N2O3F4 99.14
Rank FormulaSpectral
Accuracy (%)
1 C10F8 99.72
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Forensics Chemistry Unknown
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6000
8000
10000
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Average of Scans 1398 thru 1439 (12.23 to 12.47)
coun
ts
m/z
GC Peak of Unknown
PF
TB
A V
alv
e O
n
PF
TB
A V
alv
e O
ff
CF3+
C9F20N+
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GC/MS Calibration
0
5000
10000
15000
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25000
30000
35000
238. 5 239. 0 239. 5 240. 0 240. 5 241. 0 241. 5 242. 0 242. 5 243. 0 243. 5
A v er age of S c ans 785 t hr u 799 ( 8. 66 t o 8. 74)
co
un
ts
m / z
MassWorks calibrates {m/z, peak shape} to improve
mass accuracy by up to 100x
24
0.
01
27
24
1.
99
94
24
1.
00
03
24
2.
95
00
0
5000
10000
15000
20000
25000
30000
35000
238. 5 239. 0 239. 5 240. 0 240. 5 241. 0 241. 5 242. 0 242. 5 243. 0 243. 5
A v er age of S c ans 785 t hr u 799 ( 8. 66 t o 8. 74)
co
un
ts
m / z
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GC/MS Formula ID
Correct identification w/
Spectral Accuracy
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NIST Library Search
w/Same Data Acquisition
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A Highly Toxic Compound Not
Found in NIST Library
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A Highly Toxic Compound Not
Found in NIST Library
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LC/MSD MassWorks Calibration
• Agilent tune solution:
– Universal standard (wide m/z range, ESI+ and ESI-)
– Stable and readily available
– External acquisition preferred
– Calibration drift: not significant (~5mDa/day)
• Known internal standards in sample, e.g., API
– Conveniently found within same sample
– Internal within same run
– No extra experimental work/acquisition
– Limited m/z range coverage: effective ±100Da
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Agilent Tune Solution Calibration
10uL loop injection
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Drug Impurity ID: Parent Drug as
Calibration Standards
Parent
Impurity #1Impurity #2
RT Window Name Formula Entry Net Formula Charge Mono
Isotope
Centroid Left Edge Right Edge
1 0: Scans 1792-1844 Simvastatin C25H39O5 C25H39O5 +1 419.2797 419.5751 417.280 423.280
2 1: Scans 1830-1845 NH4 Adduct C25H42NO5 C25H42NO5 +1 436.3063 436.6056 434.306 440.306
3 0: Scans 1792-1844 K Adduct C25H38O5K C25H38O5K +1 457.2356 457.6654 455.236 461.236
4 All
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Drug Impurity ID #1
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Drug Impurity ID #2
Impurity
in
impurity
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[C14] Ring Labeled Compounds:
Diclofenac Experimental
Diclofenac Sodium
C14H10Cl2NNaO2
[14C] labeled
SA=62.7 mCi/mmol
7 possible isotopes
Native, 1[14C] - 6[14C]
*
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Results of Spectral Accuracy
Mixture Analysis
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GC/MSD RCM Paper: Flavor
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GC/MSD RCM Paper: Forensics
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LC/MS Paper: HDX Kinetics
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LC/MS: Environmenal
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Application Areas
• Pharmaceutical impurity ID: “must have”
– Small molecule or large biologics
– Leachables / Extractables
• Food / Beverages / Beer / Wine / Liquor
• Flavor / Fragrances / Cosmetics / Natural products
• Academic / Government Labs:
– Organic synthesis or other research support/ACS journal accepted
– Novel tool to teach MS and accurate mass concept
• Forensics / Crime labs / Anti-doping / Homeland security /
Environmental / Fine chemical / Petrochemical / Drug testing /
Art museums / Paint / Automobile / Energy / Materials etc
• QA / QC labs
• Any GC/MSD with NIST library - need for compound ID
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Collaterals/Support/Contact Info• Cerno web
– Tech demo: http://cernobioscience.com/truecaltm/
– Publications: http://cernobioscience.com/publications/
– App Notes: http://cernobioscience.com/application-notes/
• Agilent web
– Dedicated page: http://www.agilent.com/en-us/infinitylab-lc-msd-series-
cerno-bioscience-massworks (another one for GC/MSD)
– Flyer: 5991-4788EN, 5991-8085EN
– App Notes: 5990-4966EN, 5991-8065EN, 5991-8976EN (polymer),
5991-8977EN (food)
• Support and Contacts
– Data acquisition setup: http://cernobioscience.com/faqs/
– Training video: http://cernobioscience.com/video-massworks-training-
video-gcmsd/
– [email protected] – live demos / visits, anyone?