MRMSInnovation with Integrity

solariX

scimaX ESI MALDI 24

scimaX

20,000,000

scimaX

Footprint: scimaX and solariX• 7T

•

• MALDI ESI • Continuous

Accumulation of Selected Ions (CASI) • 8

MRFA 2+A+2 patternRP 2,200,000

broad band IFS MRFA 1+A+2 patternRP 1,200,000

CalibrantA+2 patternRP 1,000,000

34S

34S

15N

13C

15N

13C

15N

13C

33S

13C1

8 O

18O

18O

13C

2

13C

2

13C

2

13C

2 H

526.260

263.634

263.636

263.638

263.640

526.265

624.026

624.030

624.034

624.038

526.270

526.275

m/z

m/z

m/z

MRFA 2+ 262.63614

Isotopic pattern of MRFA 1+

A

A+1

A+2

MRFA 1+ 524.26498

Calibrant 622.02896

0

2

4

6

x109

200300

500400

600

m/z

524.0525.0

526.0m

/z

eXtreme Resolution MALDI

MALDI scimaX (m/z 100 1,500) eXtreme Resolution sub-ppm

mDa Isotopic Fine Structure (IFS)

Isotopic Fine Structure (IFS)

eXtreme Resolution 3 m/z 848 16 mDa 3

scimaX 2xR

50 μm > 22,000 7

800,000 @ m/z 200

Theoretical A+2 IFS for C14H20N4S (olanzapine)

Experimental A+2 IFS

IFS confirms formula id of target image

848.5393

848.5472

848.55556 mm

0 1/4 1/2 3/4 1 788.616

313.0 313.5 314.0 314.5 315.0

315.155

315.155

315.145

315.14390

315.14850

315.15482

315.16376

*

* Interfering ion

315.145

34S

13C15N13C33S

13C2

315.14390

314.15147

313.148

313.14812

313.03184

315.5 m/z

m/z

m/z

scimaX - MRMS

Isotope mass (Da) abundance(%)

1H 1.007825 99.98852H 2.014102 0.011512C 12.000000 98.930013C 13.003355 1.070014N 14.003074 99.636015N 15.000109 0.364016O 15.994915 99.757017O 16.999132 0.038018O 17.999161 0.2050

Isotope mass (Da) abundance(%)

32S 31.972071 94.990033S 32.971459 0.750034S 33.967867 4.250036S 35.967081 0.010035Cl 34.968853 75.760037Cl 36.965903 24.220039K 38.963707 93.258140K 39.963998 0.011741K 40.961826 6.7302

2xR ParaCell SORI CID EID

m(e–) = 0.000549 Da

/ = cyclotron frequencym/q = mass-to-charge ratioB = magnetic field 511.0 511.5 512.0

A+1

A+1

RP

50K

100K

250K

500K

1M

1.7M

A+2

A+3

(C24H26N6O5S)H+ (C24H26N6O5S)H+

Monoisotopic

512.5 513.0 513.5

15 N

33 S 17 O

13 C 2 H

514.0 m/z

MRMS aXelerate –

•

> 200 /

•

• LC-MS

scimaX MRMS MetaboScape 4.0

MRMS aXelerate LC

eXtreme Resolution (XR) NMR

MRMS aXelerate

Isotopic Fine Structure

(FIA) MALDI LC-MS

C6H12O6Na

0.09 ppmRP 1,500,000

C6H12O6NaA+1

Isotopic FineStructure

LC-MS

1.1 x 106

3.7 x 109

3

267.00 267.40 m/z0.4 Da

FIA-MRMS

6

1 2 3 4

1

2

34

203.05263

1+301.14106

1+383.11612

1+518.32186

1+780.55218

200 300 400 500 600 700 800 900 m/z

267.04148

267.05884

267.12031

267.17202

267.19312

267.22945

267.05 267.10 267.15 267.20 267.25 267.30 267.35 267.407.

2.5

2.0

1.5

1.0

0.5

13C

17O 2H

A+1

204.056 204.058 m/z

scimaX 7T

2xR scimaX MRMS

DOM

TAN

scimaX

ESI

LDI APCI APPI

scimaX (PetroOrg/

Composer)

Crude oil, APPI analysis: scimaX

DBE plots

Class plots

Bruker MRMS C2MC

Carlos Afonso, University of RouenPierre Giusti, TOTALC2MC – Complex Matrices Molecular Characterization,Joint Laboratory, France

Van Krevelen plots

200 300 400 500 600 700 800 900 1000 m/z

HC N1N1

O1

N1O1

S1

Carbon Number

DB

E

00

20

10

20

30

40

40 60 80

N1O2

N1S1

N1S2 N2

N3S1 O1

O1S1

O1S2 O2

O2S1

O2S2 S1 S2 S3

5

10

15

20

25

2.01.81.61.41.21.00.80.60.40.20.0

0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0

H/C

O/C

% T

otal

High

Low

Bru

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Dal

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© B

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QR

scimaX

scimaX MALDI API (APPI APCI GC-APCI)

CID (n)ETD (n)ECD EID SORI-CID MALDI-ISD

scimaX …MALDI

scimaX sub-ppm Isotopic Fine Structure (IFS)

US7315020B2 GB2402261B US7064321B2 DE10213652B4 GB2390937B US6803569B2DE102009050039B4 US8704173B2 US8859953B2 US8766174B1 DE102014226498B4US9620349B2 EP2858090B1 US9355830B2 US9111735B1

MALDI

Richard R. Drake, Professor & Director of MUSC Proteomics Center, South Carolina, USA

221-00223-9

TEL: 045-440-0471FAX: 045-453-1827http://bruker-daltonics.jp/

532-00041-8-29

2 2FTEL: 06-6396-8211