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1
Welcome!
Mass spectrometry meets cheminformatics
Tobias Kind and Julie Leary&= #13;
UC Davis
= Course 2: Mass spectral and molecular
data handling
Class website: CHE 241 - Spring 2008 - CRN 16583=
PPT is hyperlinked – please change to= Slide Show Mode
------=_NextPart_01C8774E.E91C9CA0 Content-Location: file:///C:/8CE9C2F1/Cheminformatics-MS-kind-course-2-v1_files/slide0001.htm Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="us-ascii" Cheminformatics and mass spectrometry course
2
Molecules and mass spectr= a = ;
Dense relationship between molecular structure and mass spectra
à= ; Important to handle molecular structures
à Important to handle mass spectra and chromatograms (GC-MS, LC-MS)
3DSolanine
ESI (pos) mass spectrum
with zoom into isotopic pattern
Solanine<= /a>
(<= span style=3D'font-family:Garamond;font-size:78%'>InChIKey=3DZGVSETXHNHBTRK-OTYSSXIJB= P )
FULL scan MS
Zoom into [M+H]+
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3
How are mass spectra stored?
More than 50 vendor specific formats are known.
For every MS, LC-MS, GC-MS a single file format.
Mostly very complex data streams (formats).
Tower of Babel – Source: Brueghel/WIKI
Name: Cocaine
Formula: C17H21NO4
MW: 303
CAS#: 50-36-2;  EPA#: 113834
DB#: 32675
Num Peaks: 87
14 8; 15 15; 27 18; 28 15; 29= 15;
30 11; 32 19; 39 32; 40 12; 4= 1 68;
42 234; 43 16; 44 41; 45 10; = 50 30;
51 121; 52 12; 53 41; 54 27; = 55 78;
56 36; 57 43; 58 12; 59 50; 6= 5 29;
66 15; 67 58; 68 63; 69 17; 7= 0 30;
71 9; 74 6; 75 8; 77 355; 78 = 39;
79 40; 80 36; 81 125; 82 999;= 83 367;
84 36; 91 47; 92 11; 93 51; 9= 4 366;
95 50; 96 249; 97 111; 98 10;= 100 11;
105 296; 106 30; 107 18; 108 = 54; 109 12;
110 18; 114 4; 118 9; 119 36;= 120 22;
121 10; 122 88; 123 15; 124 1= 1; 135 6;
138 7; 140 10; 150 27; 151 4;= 152 38;
153 7; 154 14; 155 23; 166 32= ; 179 4;
180 19; 181 59; 182 716; 183 = 83; 184 8;
198 95; 199 12; 272 69; 273 1= 4; 303 172;
304 37; 305 5;
data_dependent_02 #1 RT: 0.0082
Total Ion Current:      2268344.00 =
Scan Low Mass: =          150.00
Scan High Mass:         1000.00
Scan Start Time (min):         = ;   1.01
Scan Number: <= /span>        = ;  33
Base Peak Intensity:       100761.00=
Base Peak Mass:          180.95
Scan Mode: + c Full ms [150.00-1000.00]
<= /span>
Instrument Data:
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Micro Scan Count: 3
Ion Injection Time (ms): 199.98
Scan Segment: = 1
Scan Event: 1
Elapsed Scan Time (sec): 1.89
API Source CID Energy: 0.00
Resolution: Low
Average Scan by Inst: No
BackGd Subtracted by Inst: No
Charge State: = 0
For simple electron impact (E= I) spectra
m/z and intensity list sufficient
Example MSP Files
For complex MS/MS data, accur= ate masses, ionization voltage and instrument method needed
Example Thermo Finnigan RAW file:
m/z - intensity pairs<= /span>
Metadata like
CAS, MW, Formula
http:/= /en.wikipedia.org/wiki/Image:TowerOfBabel2.jpg

Rememb= er to install Textpad or MAC Editor to look *into* the data
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