MRMS Innovation with Integrity - Bruker Daltonics€¦ · RPH 1,200,000 Calibrant A+2 pattern RPH...
Transcript of MRMS Innovation with Integrity - Bruker Daltonics€¦ · RPH 1,200,000 Calibrant A+2 pattern RPH...
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MRMSInnovation with Integrity
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solariX
scimaX ESI MALDI 24
scimaX
20,000,000
scimaX
Footprint: scimaX and solariX• 7T
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• 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
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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
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* 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
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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
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/ = 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
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MRMS aXelerate –
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> 200 /
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• 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
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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
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ker
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cs is
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prov
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rodu
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to c
hang
e sp
ecifi
catio
ns w
ithou
t no
tice.
© B
DA
L 05
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8, 1
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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
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