view test-data/threeStdsDB.msp @ 1:142fbe102a9d draft

Uploaded version 2.0

Name: Linalool
CAS: 78706
ChemspiderID: 13849981
SMILES: CC(=CCCC(C)(C=C)O)C
InChI: 1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
csLinks: www.chemspider.com/Chemical-Structure.13849981.html
monoMW: 154.1358
rt: 17.86
Num Peaks: 20
 53  120809;  55  925094;  56  185482;  67  360536;  69  592092; 
 71  1255493;  80  495424;  81  162419;  83  291964;  84  86518; 
 91  340813;  93  1347937;  94  218179;  96  130598;  105  133888; 
 107  169474;  109  171302;  111  113086;  121  459632;  136  162357; 

Name: Methyl salicylate
CAS: 119368
ChemspiderID: 13848808
SMILES: O=C(OC)c1ccccc1O
InChI: 1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
csLinks: www.chemspider.com/Chemical-Structure.13848808.html
monoMW: 152.0473
rt: 22.439
Num Peaks: 14
 50  54206;  51  66358;  53  155083;  62  97160;  63  313003; 
 65  464397;  66  65558;  92  2030065;  93  502470;  120  4382949; 
 121  1210828;  137  40821;  152  2853091;  153  270023; 

Name: Ethyl hexanoate
CAS: 123660
ChemspiderID: 29005
SMILES: O=C(OCC)CCCCC
InChI: 1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
csLinks: www.chemspider.com/Chemical-Structure.29005.html
monoMW: 144.115
rt: 10.77
Num Peaks: 13
 55  429225;  60  818213;  61  475284;  69  199225;  70  889577; 
 71  686064;  73  743189;  74  89795;  88  2460250;  97  119313; 
 99  1503897;  101  850211;  115  314599;