Table 2 The qualitative and quantitative information of target volatile compounds.

From: A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines

Compounds

Precursor ions

Quantifier ions

Qualifier ions

Exact mass (m/z)

Molecular formula

Error mass (ppma)

Exact mass (m/z)

Molecular formula

Error mass (ppm)

Exact mass (m/z)

Molecular formula

Error mass (ppm)

Ester

Ethyl butanoate

   

43.05422

C3H7

−0.99526

88.05202

C4H8O2

0.7668

Ethyl 2-methylbutanoate

   

74.03639

C3H6O2

0.2198

102.0677

C5H10O2

0.41588

Ethyl isovalerate

   

57.06997

C4H9

0.34743

61.0285

C2H5O2

0.15943

Isoamyl acetate

   

43.01782

C2H3O

−1.06298

55.05433

C4H9

0.6148

Methyl caproate

   

43.01782

C2H3O

−0.70828

74.03639

C3H6O2

0.52895

Ethyl hexanoate

   

43.05422

C3H7

−0.99526

73.02851

C3H5O2

0.70783

Ethyl heptanoate

   

73.02854

C3H5O2

0.49889

88.05192

C4H8O2

0.42009

Ethyl lactate

   

45.03354

C2H5O

1.30819

56.0621

C4H8

0.9174

Heptyl acetate

   

43.01778

C2H3O

−0.17621

70.07773

C5H10

0.8118

Methyl octanoate

   

43.01782

C2H3O

−0.70828

74.03639

C3H6O2

0.73505

Ethyl caprylate

   

73.02845

C3H5O2

−0.44136

101.05977

C5H9O2

−0.43741

Ethyl 3-hydroxybutyrate

   

43.01778

C2H3O

−0.6196

71.01285

C3H3O2

1.29569

Ethyl nonanoate

   

73.02845

C3H5O2

−0.54583

101.05977

C5H9O2

−0.51291

Ethyl 2-hydroxy-4-methylpentanoate

   

69.06999

C5H9

0.12138

45.03355

C2H5O

1.22348

Ethyl caprate

   

73.02853

C3H5O2

0.39441

61.0285

C2H5O2

0.28445

Ethyl succinate

   

101.02348

C4H5O3

0.02484

73.02853

C3H5O2

0.60336

Methyl salicylate

152.04683

C8H8O3

0.22088

120.02077

C7H4O2

0.28082

92.02578

C6H4O

0.15454

Ethyl benzeneacetate

164.08322

C10H12O2

0.24546

91.05439

C7H7

−0.13544

136.05219

C8H8O2

0.66442

Ethyl salicylate

166.06245

C9H10O3

0.05133

120.02077

C7H4O2

0.40795

92.02578

C6H4O

0.15454

Ethyl hydrocinnamate

178.09898

C11H14O2

0.85652

104.06216

C8H8

0.34761

105.06997

C8H9

0.15241

Ethyl cinnamate

176.08331

C11H12O2

0.96579

131.04938

C9H7O

0.98604

103.05436

C8H7

0.62066

Monoethyl succinate

   

101.02348

C4H5O3

0.10036

73.02853

C3H5O2

0.60336

Carbonyl compounds

(E)-2-Hexenal

   

83.04919

C5H7O

0.17795

69.03339

C6H9O

0.46658

(E)-2-Heptenal

   

83.04919

C5H7O

0.54542

41.03839

C3H5

−3.22212

(E)-2-Octenal

   

83.04919

C5H7O

0.17795

41.03839

C3H5

−4.80235

(E,E)-2,4-Heptadienal

   

81.03347

C5H5O

−0.26157

109.0647

C7H9O

0.11559

(E,Z)-2,6-Nonadienal

   

41.03839

C3H5

−4.33758

70.04136

C4H6O

−0.48152

Benzeneacetaldehyde

120.05711

C8H8O

1.14129

91.05439

C7H7

0.61866

92.06208

C7H8

0.31004

High alcohols

Isobutanol

   

41.0384

C3H5

−4.52349

45.0336

C2H5O

2.32468

Isoamylol

   

57.0699

C4H9

0.41428

70.07784

C5H10

0.37632

1-Pentanol

   

57.06991

C4H9

0.54796

70.07784

C5H10

0.59406

2-Heptanol

   

45.03354

C2H5O

0.88465

83.08566

C6H11

0.5339

3-Octenol

   

57.03355

C3H5O

0.49786

85.06478

C5H9O

0.50696

1-Heptanol

   

43.05422

C2H3O

−1.06298

70.07338

C5H10

0.48519

2-Nonanol

   

105.03364

C7H5O

0.74249

122.03642

C7H6O2

0.75852

1-Octanol

   

69.06999

C5H9

0.23184

55.05433

C4H7

0.3996

2-Phenylethanol

122.07275

C8H10O

1.06311

91.05439

C7H7

0.95382

92.06208

C7H8

−0.51868

2-Phenoxyethanol

   

108.05687

C7H8O

−0.89706

94.04132

C6H6O

0.04701

Lactone

γ-Undecalactone

   

85.02853

C4H5O2

0.69766

95.0493

C6H7O

0.95817

δ-Octalactone

   

99.04407

C5H7O2

−0.11627

71.04915

C4H7O

0.74492

γ-Octalactone

   

85.02851

C4H5O2

−0.10989

57.03359

C3H5O

0.49786

Pantolactone

   

71.04915

C4H7O

0.10063

43.05414

C3H7

−2.23569

γ-Decalactone

   

85.02853

C4H5O2

0.1593

95.0493

C6H7O

0.47656

Sotolon

128.04693

C6H8O3

0.18604

83.04919

C5H7O

0.08357

55.05427

C4H7

0.81287

γ-Nonalactone

   

85.02851

C4H5O2

−0.02016

57.03359

C3H5O

0.36409

Acid

Butanoic acid

   

60.02063

C2H4O2

0.56154

73.02845

C3H5O2

0.39441

Hexanoic acid

   

73.02853

C3H5O2

0.18547

60.02069

C2H4O2

0.39361

Ethylhexanoic acid

   

73.02853

C3H5O2

0.18547

87.04422

C4H7O2

0.48125

Octanoic acid

   

73.02853

C3H5O2

0.18547

101.05988

C5H9O2

0.6195

Decanoic acid

   

73.02844

C3H5O2

0.49889

101.05976

C5H9O2

0.54401

Benzoic acid

122.03632

C7H6O2

0.75852

105.03364

C7H5O

0.66985

122.03642

C7H6O2

0.75852

Pyrazine

3-Isopropyl-2-methoxypyrazine

152.09455

C8H12ON2

0.50811

137.071

C7H9ON2

0.50114

124.06324

C6H8ON2

0.86187

2-sec-Butyl-3-Methoxypyrazine

166.10973

C9H14ON2

−1.99624

138.07886

C7H10ON2

0.56568

124.06321

C6H8ON2

0.75882

5-Ethyl-2,3-dimethylpyrazine

136.0996

C8H12N2

0.64728

135.0918

C8H11N2

0.714

121.07612

C7H9N2

−0.02603

2-Isobutyl-3-methoxypyrazine

166.11008

C9H14ON2

0.08705

124.0632

C6H8ON2

0.58057

95.06044

C5H7N2

−0.08289

Acetylpyrazine

122.04759

C6H6ON2

0.53454

94.0526

C5H6N2

0.35341

80.03695

C4H4N2

0.43185

Furan

Furfural

96.02053

C5H4O2

−0.84083

95.01279

C5H3O2

0.16541

39.02277

C3H3

−3.43066

Acetylfuran

110.03637

C6H6O2

0.42523

95.01281

C5H3O2

0.64721

43.01782

C2H3O

−0.41717

5-Methylfurfural

110.03625

C6H6O2

−0.47613

109.02855

C6H5O2

0.68404

53.03864

C4H5

1.24689

Ethyl 2-furoate

140.04697

C7H8O3

0.56667

95.01279

C5H3O2

−0.07548

112.01554

C5H4O3

−0.07007

Furfuryl alcohol

98.03629

C5H6O2

0.01035

97.02851

C5H5O2

0.29686

81.0336

C5H5O

0.11503

5-Hydroxymethylfurfural

126.03131

C6H6O3

0.34424

97.02849

C5H5O2

0.29686

69.03357

C4H5O

0.5771

Terpenes

D-Limonene

136.1252

C10H16

1.65914

93.07005

C7H9

1.89353

121.10146

C9H13

1.60836

Terpinolene

136.12471

C10H16

0.4261

121.10132

C9H13

0.22236

93.06999

C7H9

0.25403

β-Linalool

   

93.07005

C7H9

0.41798

69.03339

C5H9

0.3423

Citronellyl acetate

   

81.06996

C6H9

0.00931

95.08559

C7H11

−0.17538

β-Ionone

   

177.12753

C12H17O

0.28057

178.13091

C12H17O

−2.13518

Benzene

o-Xylene

106.07779

C8H10

−0.11101

91.05439

C7H7

0.03214

103.05429

C8H7

0.62066

Styrene

104.0621

C8H8

−0.09229

104.0621

C8H8

−0.09229

78.04652

C6H6

0.78457

p-Cymene

134.10954

C10H14

0.39181

119.0857

C9H11

0.05216

115.0543

C9H7

0.68855

Naphthalene

128.06218

C10H8

0.04416

128.06218

C10H8

0.04416

129.06557

C10H8

−3.16989

Volatile phenol

4-Methylguaiacol

138.06754

C8H10O2

0.04814

138.06754

C8H10O2

0.04814

123.04407

C7H7O2

−0.00386

o-Cresol

107.04918

C7H7O

0.20933

107.04918

C7H7O

0.20933

79.05427

C6H7

0.42305

4-Propylguaiacol

166.09877

C10H14O2

−0.18399

137.05968

C8H9O2

0.01147

122.03631

C7H6O2

0.19587

4-Vinylphenol

120.057

C8H8O

0.14583

120.057

C8H8O

0.14583

91.05425

C7H7

0.19972

Sulfide

3-(Methylthio)propanol

106.04483

C7H6O

3.52157

106.04483

C7H6O

3.52157

88.03425

C7H4

3.50426

Internal standard

4-Methyl-2-pentanol

   

45.03355

C2H5O

0.79994

   
  1. appm means parts per million mass error.