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Company Name
ToxID Summary Report
ettings\marta.kozak\Desktop\Desktop\Application_Notes\ToxID\2J.RAW
ples\ToxID\ToxID_config_13min.csv
4:54 AM
4 6 8 10 12
Time (min)
5.06
5.12
5.18 5.91
6.76
6.82
6.86
6.69
6.96 6.63 7.55 3.93 5.13
4.83 4.89
4.78 4.95 6.86 7.61
7
6.83
6.87
6.71 6.91
7.35
6.82 6.82
6.76 6.90
7.01
6.70 7.51
5.56
5.61
5.68 6.97
5.18
6.26
6.20
6.32
6.16 6.38 7.18
5.45
5.40
5.51
6.28
NL: 1.49E5
m/z= 183.8-184.2 F: ITMS + c ESI
d w Full ms2 35.00
[55.00-250.00]
NL: 9.55E3
m/z= 249.0-249.4 F: ITMS + c ESI
d w Full ms2 35.00
[65.00-290.00]
NL: 1.30E4
m/z= 215.0-215.4 F: ITMS + c ESI
d w Full ms2 35.00
[65.00-290.00]
NL: 4.23E4
m/z= 264.9-265.3 F: ITMS + c ESI
d w Full ms2 35.00
[75.00-325.00]
NL: 2.92E3
m/z= 273.9-274.3 F: ITMS + c ESI
d w Full ms2 35.00
[75.00-335.00]
NL: 1.55E5
m/z= 276.0-276.4 F: ITMS + c ESI
d w Full ms2 35.00
[80.00-345.00]
NL: 8.56E4
m/z= 168.9-169.3 F: ITMS + c ESI
d w Full ms2 35.00
[90.00-395.00]
NL: 3.95E4
m/z= 253.0-253.4 F: ITMS + c ESI
d w Full ms2 35.00
[95.00-395.00]
ode SI RSI m/z Expected
RT
Real RT Intensity Library Name
Page 1 of 1
p 909 909 240.0 5.20 5.06 148721 Tox_Library
p 857 873 278.2 6.60 6.76 9549 Tox_Library
p 816 837 278.2 4.90 4.83 12964 Tox_Library
p 932 932 310.2 6.70 6.83 42262 Tox_Library
i 859 859 322.2 6.80 6.82 2924 Tox_Library
i 969 974 330.2 5.60 5.56 154827 Tox_Library
i 830 837 380.4 6.20 6.26 85589 Tox_Library
p 870 871 384.2 5.40 5.45 39512 Tox_Library
port is designed for a quick synopsis of the data.
Company Name ToxID Long Report
Raw File Name: C:\Documents and Settings\marta.kozak\Desktop\Desktop\Application_Notes\ToxID\2J.RAW
Config File Name: C:\Xcalibur\examples\ToxID\ToxID_config_13min.csv
Sample Name:
Laboratory: ChemLab
Acquistion Start Time: 2/13/2007 1:04:54 AM
Peak
Number
Compound Name Code SI RSI m/z Expected
RT
Real RT Intensity Library Name
Page 3 of 8
3 Venlafaxine p 816 837 278.2 4.90 4.83 12964 Tox_Library
Peak 3
1 2 3 4 5 6 7 8 9 10 11 12 13
Time (min)
0
20
40
60
80
100
RelativeAbundance
4.83
4.89
4.78 4.95
6.86 5.13 7.61 6.15 2.97 3.22
NL: 1.30E4
m/z= 215.0-215.4
F: ITMS+ cESI dw
Fullms2
5.00
[65.00-290.00]
Acquired Spectrum
100 150 200 250
m/z
0
10
20
30
40
50
60
70
80
90
100
RelativeAbundance
215
121
147
159 243 173
86 100 135
Delta Spectrum
Raw data - Libraryentry
290 100 150 200 250
m/z
100
-100
0
RelativeAbundance
121 243 86 152 205
Library Spectrum
100 150 200 250
m/z
0
10
20
30
40
50
60
70
80
90
100
RelativeAbundance
215
121
147
159 217
178 233 91
Library Structure
Figure 4: The ToxID Long Report is designed for a more thorough examination of
the data.
STEP 1: Directly infuse analyte to obtain MS2 spectra, then add spectra to the library 10 Minutes
STEP 2: Run analyte on column to obtain retention times 13 Minutes
STEP 3: Update Parent Mass Table in instrument method with parent masses and retention times 2 Minutes
STEP 4: Update ToxID with name, parent masses, the most intense product ion and retention times 2 Minutes
Table 5. Simple workflow for adding new analytes