Table 3 Annotations of B. anthracis Sterne-specific VOC markers through compound class, putative NIST ID, m/z, and retention index matching.

Alcohols

4-Heptanol

55

872

893

86

Carboxylic Acid

Propanoic acid, 2-methyl-

43

772

744

70

Carboxylic Acid

Butanoic acid, 2-methyl-

74

861

865

90

Carboxylic Acid

Butanoic acid, 3-methyl-

60

863

853

86

Ester

Propanoic acid, 2-methyl-, butyl ester

89

898

961

97

Ester

Butanoic acid, butyl ester

71

995

1006

97

Ester

Butyl 2-methylbutanoate

103

1043

1053

89

Ester

Butanoic acid, 3-methyl-, butyl ester

85

1047

1058

83

Methyl Ketone

Methyl Isobutyl Ketone

43

735

719

73

Methyl Ketone

2-Hexanone, 5-methyl-

43

862

848

80

Methyl Ketone

2-Heptanone

43

891

889

94

Methyl Ketone

2-Heptanone, 6-methyl-

43

956

962

97

Methyl Ketone

2-Heptanone, 5-methyl-

43

971

973

73

Methyl Ketone

5-Hepten-2-one, 6-methyl-

108

986

977

70

Methyl Ketone

2-Heptanone, 4,6-dimethyl-

58

1045

1067

76

Sulfur containing compound

Butanethioic acid, S-methyl ester

43

874

834

78

Sulfur containing compound

Thiopivalic acid

85

959

945

71

Unknown

m/z 80 _ RI 715

80

715

Unknown

m/z 57 _ RI 769

57

769

Unknown

m/z 43 _ RI 791

43

791

Unknown

m/z 43 _ RI 873

43

873

Unknown

m/z 45 _ RI 901

45

901

Unknown

m/z 57 _ RI 912

57

912

Unknown

m/z 43 _ RI 956

43

956

(methyl ketone)^a

m/z 58 _ RI 962

58

962

Unknown

m/z 43 _ RI 997

43

997

Unknown

m/z 90 _ RI 1005

90

1005

(methyl ketone)^a

m/z 58 _ RI 1104

58

1104

Unknown

m/z 83 _ RI 1145

83

1145

(methyl ketone)^a

m/z 58 _ RI 1554

58

1554