Mass Spectrometry

Laboratory

AIMS Instrumentation
&
Sample Report
Documentation

JEOL AccuTOF-DART

chemistry
UNIVERSITY OF

TORONTO

AIMS Mass Spectrometry Laboratory

Department of Chemistry, University of Toronto
80 St. George Street, Toronto ON, M5S 3H6

JMS T100-LC AccuTOF DART

Manufacturer:

Features
Ion Source:

JEOL USA Inc., Peabody MA

Direct Analysis in Real Time

(DART), Ionsense Inc., Saugus,
MA
Ion Polarity:
Positive and negative
Mass Range:
20-12 000 Da
Resolution:
Up to 6 000 mass resolution
Mass Accuracy: +/- ~2.5 mDa

AccuTOF DART Sample Results Format

Low Resolution DART Spectrum
The low resolution DART-MS report consists of a profile mass spectrum showing
m/z versus intensity. Spectral peaks are labeled with m/z values rounded to one
decimal place. The standard data acquisition range is m/z 90-1000 Da but printed
mass spectra are normally expanded to display an appropriate region of interest.
DART ionization is akin to chemical ionization (CI) and produces exclusively singly-
charged ions. Positive ion species observed with DART are typically [M+H+]+,
[M+NH4+]+ and in certain cases [M]+ radical cations. Negative ions species
observed are [M-H+]-, [M+O2-]- and [M+Cl-]-.

Accurate Mass Report
The DART-MS accurate mass report is generated using the Elemental Composition
Estimation feature as implemented in the JEOL Mass Centre software package. The
report provides the high resolution mass spectrometry (HRMS) value and a list of
possible molecular formulae with calculated exact mass values. The report also
displays a zoomed and centroided mass spectrum on the analyte species of interest.
All of the values contained in the report correspond to the neutral species of interest
and the given molecular formula includes the charging agent (H or NH4); however,
the measured and calculated values in the report are not corrected for the mass of
the electron (0.00054 Da) and should be reported as neutral masses.

Suggested reporting format for compound characterization:
HRMS (DART-TOF+): mass [M+H] calcd for C13H13NOCl 234.06857 Da, measured
234.06803 Da.

DART Ionization

AIMS Mass Spectrometry Laboratory

Department of Chemistry - U of T

Acq. Data Name: 130709_0849

Average(MS[1] Time:0.80..0.88)-1.0*Average(MS[1] Time:1.11..1.26)
7-92b DART@250C
3

x10

AccuTOF
7/9/2013 2:06:11 PM
MS Tune Method Name:

[M+H]+

Intensity (153773)

234.1

140

120

100

80

60
236.1

40

20

0
100

150

200

250
m/z

ION MODE: POSITIVE

300

Acq. Data Name: 130709_0849

Average(MS[1] Time:0.80..0.88)-1.0*Average(MS[1] Time:1.11..1.26)
7-92b DART@250C

7/9/2013 2:06:11 PM
MS Tune Method Name:

Relative Intensity
100

234.06803

90

80

70

60

50

40

236.06554
30

20

10
237.07216
232.06509

238.09518

0
230

m/z

235

Data:130709_0849
Sample Name:7-92b DART@250C
Description:
Ionization Mode:+
History:Determine m/z[Peak Detect[Centroid,50,Area];Correct Base[];Smooth[5]];...

Acquired:7/9/2013 2:06:11 PM
Operator:AccuTOF
Mass Calibration data:Current_Internal
Created:7/9/2013 3:11:51 PM
Created by:AccuTOF

Charge number:1
Tolerance:5.00(mmu)
Element:12C:0 .. 100, 1H:0 .. 200, 35Cl:0 .. 4, 14N:0 .. 4, 16O:0 .. 10

Unsaturation Number:-1.5 .. 20.0 (Frac...

Mass
234.06803

Intensity
463107.20

Calc. Mass
234.06808
234.06857
234.06722
234.06905
234.06674
234.06637
234.06993
234.06589
234.06503
234.06454
234.06406
234.07261

Mass Difference
(mmu)
-0.05
-0.54
0.80
-1.03
1.29
1.65
-1.90
2.14
3.00
3.48
3.97
-4.58

Mass Difference
(ppm)
-0.22
-2.30
3.43
-4.38
5.51
7.07
-8.13
9.15
12.80
14.88
16.97
-19.58

Possible Formula
12C

1
16
16 H10 O2
12C 1H 35Cl 14N 16O
13
13
1
1
1
12C 1H 35Cl 14N
11
11
1
4
12C 1H 35Cl 14N
10
16
2
2
12C 1H 14N 16O
14
8
3
1
12C 1H 35Cl 14N 16O
7
18
2
1
3
12C 1H 14N 16O
4
14
2
9
12C 1H 35Cl 16O
10
15
1
4
12C 1H 35Cl 14N 16O
5
16
2
4
2
12C 1H 35Cl 14N 16O
8
13
1
3
3
12C 1H 14N 16O
11
10
2
4
12C 1H 14N 16O
7
12
3
6