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. Author manuscript; available in PMC: 2022 Jun 7.
Published in final edited form as: J Chromatogr A. 2021 Apr 9;1646:462146. doi: 10.1016/j.chroma.2021.462146

Table 2.

Compound name, abbreviation, CAS number, MRM (quantification) transition, collision energy (CE), method classification (MC), and retention time (RT) for 121 target compounds analyzed in the present study

No. Compound name Synonym CAS number QT CE MC RT
Plasticizers and metabolites
1 phthalic acid PA 88-99-3 165>77 −25 MSM1_NEG 3.77
2 mono-methyl phthalate mMP 4376-18-5 179>77 −25 MSM1_NEG 4.37
3 mono-ethyl phthalate mEP 2306-33-4 193>77 −25 MSM1_NEG 5.06
4 mono-iso-propyl phthalate mIPrP 4376-18-5 207>77 −25 MSM1_NEG 5.59
5 mono-n-propyl phthalate mPrP 4376-19-6 207>77 −25 MSM1_NEG 5.77
6 mono-iso-butyl phthalate mIBP 30833-53-5 221>77 −25 MSM1_NEG 6.34
7 mono-butyl phthalate mBP 131-70-4 221>77 −25 MSM1_NEG 6.40
8 mono-pentyl phthalate mPeP 24539-56-8 235>77 −25 MSM1_NEG 6.95
9 mono-hexyl phthalate mHxP 24539-57-9 249>77 −25 MSM1_NEG 7.40
10 mono-(3-carboxypropyl) phthalate mCPP 66851-46-5 251>103 −25 MSM1_NEG 4.56
11 mono-benzyl phthalate mBzP 2528-16-7 255>183 −16 MSM1_NEG 6.47
12 mono-2-heptyl phthalate mHpP 129171-03-5 263>77 −25 MSM1_NEG 7.62
13 mono-octyl phthalate mOP 5393-19-1 277>125 −20 MSM1_NEG 8.03
14 mono-(2-ethylhexyl) phthalate mEHP 4376-20-9 277>134 −21 MSM1_NEG 7.89
15 mono-(2-ethyl-5-oxohexyl) phthalate mEOHP 40321-98-0 291>121 −25 MSM1_NEG 6.29
16 mono-(2-ethyl-5-hydroxyhexyl) phthalate mEHHP 40321-99-1 293>121 −26 MSM1_NEG 6.52
17 mono-iso-decyl phthalate mIDP 31047-64-0 305>155 −25 MSM1_NEG 8.39
18 mono-(2-ethyl-5-carboxypentyl) phthalate mECPP 40809-41-4 307>159 −25 MSM1_NEG 6.39
19 mono-[2-(carboxymethyl)hexyl] phthalate mCMHP 82975-93-7 307>159 −25 MSM1_NEG 7.00
20 mono-(7-carboxyheptyl) phthalate mCHpP 856869-57-3 307>159 −25 MSM1_NEG 6.49
21 mono-carboxy-iso-octyl phthalate mCIOP 898544-09-7 321>173 −20 MSM1_NEG 6.77
22 mono-carboxy-iso-nonyl phthalate mCINP 1373125-93-9 335>187 −21 MSM1_NEG 7.16
23 2-(((9-hydroxydecyl)oxy)carbonyl) benzoic acid mHiDP not available 321>121 −35 MSM1_NEG 7.30
24 monohydroxy-iso-nonyl phthalate mHiNP 898544-10-0 307>121 −25 MSM1_NEG 6.95
25 cyclohexane-1,2-dicarboxylic acid-mono (hydroxy-isononyl) ester mHNCH 1637562-52-7 313.3>153 −25 MSM1_NEG 7.40
26 cyclohexane-1,2-dicarboxylic acid-mono (oxo-isononyl) ester mONCH 1588520-62-0 311.4>153 −25 MSM1_NEG 7.20
27 mono-2-(propyl-6-oxoheptyl)-phthalate mPOHP 1373125-92-8 319.3>121.1 −22 MSM1_NEG 7.08
28 mono-2-(propyl-6-hydroxy-heptyl)-phthalate mPHHP 1372605-11-2 321.2>121 −35 MSM1_NEG 7.31
29 cyclohexane-1,2-dicarboxylic acid-monocarboxy isooctyl ester mCOCH 1637562-51-6 327.4>173.1 −22 MSM1_NEG 7.28
30 mono-2-(propyl-6-carboxy-hexyl)-phthalate mPCHP 1412411-10-9 335.3>187.3 −15 MSM1_NEG 7.16
31 mono-ethyl terephthalate mETP 713-57-5 192.9>119.9 −28 MSM1_NEG 6.29
32 mono-tert-butyl terephthalate mTBTP 20576-82-3 221>119.8 −30 MSM1_NEG 7.18
33 mono-benzyl terephthalate mBzTP 18520-63-3 255.3>119.9 −25 MSM1_NEG 7.38
34 triethyl phosphate TEP 78-40-0 183>99.1 35 MSM2_POS 3.09
35-1 tri-n-butyl phosphate TNBP 126-73-8 267.1>99 22 MSM2_POS 5.12
35-2 tri-iso-butyl phosphate TIBP 126-71-6 267.1>99 22 MSM2_POS
37 tris(2-chloroethyl) phosphate TCEP 115-96-8 284.9>63.1 40 MSM2_POS 3.42
38 tripropyl phosphate TPP 513-08-6 225.1>99 35 MSM2_POS 3.93
39 triphenyl phosphate TPhP 115-86-6 327.1>77.1 46 MSM2_POS 4.98
40 tris(2-butoxyethyl) phosphate TBOEP 78-51-3 399.1>199 20 MSM2_POS 5.51
41-1 di-n-butyl phosphate DNBP 107-66-4 209>78.9 −35 MSM1_NEG 6.92
41-2 di-iso-butyl phosphate DIBP 6303-30-6 209>78.9 −35 MSM1_NEG
43 diphenyl phosphate DPhP 838-85-7 248.9>93.1 −40 MSM1_NEG 6.28
44 bis(2-methylphenyl) phosphate BMPP 35787-74-7 277>107 −40 MSM2_NEG 2.66
45 bis(1,3-dichloro-2-propyl) phosphate BDCIPP 72236-72-7 316.9>35 −30 MSM2_NEG 1.74
Environmental phenols
46 methyl paraben MeP 99-76-3 151>92 −32 MSM2_NEG 3.11
47 ethyl paraben EtP 120-47-8 165>92 −32 MSM2_NEG 3.34
48 n-propyl paraben PrP 94-13-3 179>92 −32 MSM2_NEG 3.61
49 n-butyl paraben BuP 94-26-8 193>92 −40 MSM2_NEG 3.93
50 benzyl paraben BzP 94-18-8 227>92 −32 MSM2_NEG 3.85
51 heptyl paraben HeP 1085-12-7 235>92 −40 MSM2_NEG 5.24
52 benzophenone-1 BP-1 131-56-6 213>91 −35 MSM2_NEG 3.71
53 benzophenone-2 BP-2 131-55-5 245>91 −40 MSM2_NEG 3.10
54 benzophenone-3 BP-3 131-57-7 227>211 −35 MSM2_NEG 4.78
55 benzophenone-6 BP-6 131-54-4 273>123 −24 MSM2_NEG 4.40
56 benzophenone-8 BP-8 131-53-3 243>93 −38 MSM2_NEG 4.04
57 4-hydroxybenzophenone 4-OH-BP 1137-42-4 197>92 −42 MSM2_NEG 3.47
58 4,4’-(1-methylethylidene)bisphenol BPA 80-05-7 227>212 −26 MSM2_NEG 3.48
59 4,4’-di-hydroxydiphenylmethane BPF 620-92-8 199>77 −34 MSM2_NEG 3.25
60 4,4’-sulfonyldiphenol BPS 80-09-1 249>108 −35 MSM2_NEG 2.99
61 2,2-bis(4-hydroxyphenyl)butane BPB 77-40-7 241>211 −39 MSM2_NEG 3.69
62 4,4’-cyclo-hexylidenebisphenol BPZ 843-55-0 267>173 −35 MSM2_NEG 3.99
63 4,4’-(1-phenylethylidene)bisphenol BPAP 1571-75-1 289>273 −43 MSM2_NEG 3.82
64 2,2-bis(4-hydroxyphenyl) hexafluoropropane BPAF 1478-61-1 335>265 −31 MSM2_NEG 3.81
65 4,4’-(1,4-phenylenediisopropylidene) bisphenol BPP 2167-51-3 345>330 −36 MSM2_NEG 4.68
66-1 2,4,5-trichlorophenol 2,4,5-TCP 95-95-4 195>35 −35 MSM2_NEG 2.85
66-2 2,4,6-trichlorophenol 2,4,6-TCP 88-06-2 195>35 −35 MSM2_NEG
68 2,3,5,6-tetrachlorophenol 2,3,5,6-TeCP 935-95-5 231>35 −60 MSM2_NEG 3.94
69 2,3,4,6-tetrachlorophenol 2,3,4,6-TeCP 58-90-2 231>35 −60 MSM2_NEG 4.34
70 2,3,4,5-tetrachlorophenol 2,3,4,5-TeCP 4901-51-3 231>35 −60 MSM2_NEG 4.77
71 pentachlorophenol PCP 87-86-5 265>35 −60 MSM2_NEG 3.65
72 triclocarban TCC 101-20-2 313>160 −25 MSM2_NEG 5.14
73 triclosan TCS 3380-34-5 287>35 −43 MSM2_NEG 5.24
74 3,3’,5-trichlorobisphenol A TCBPA 40346-55-2 329.1>278 −35 MSM2_NEG 4.36
75 2,2’,6,6’-tetrachlorobisphenol A TeCBPA 79-95-8 365.1>314 −37 MSM2_NEG 4.76
76 3,3’,5,5’-tetrabromobisphenol A TBBPA 79-94-7 542.8>420 −57 MSM2_NEG 5.21
77 bisphenol A diglycidyl ether BADGE 1675-54-3 358>191 16 MSM2_POS 4.70
78 bisphenol A (2,3-dihydroxypropyl) glycidyl ether BADGEH2O 76002-91-0 376>209 20 MSM2_POS 3.56
79 bisphenol A bis(2,3-dihydroxypropyl) glycidyl ether BADGE2H2O 5581-32-8 394>209 20 MSM2_POS 3.00
80 1-hydroxynaphthalene 1-Nap 90-15-3 143>115 −38 MSM2_NEG 3.69
81 2-hydroxynaphthalene 2-Nap 135-19-3 143>115 −38 MSM2_NEG 3.58
82-1 2-hydroxyfluorene 2-Fluo 2443-58-5 180.9>179.9 −30 MSM2_NEG 3.94
82-2 3-hydroxyfluorene 3-Fluo 6344-67-8 180.9>179.9 −30 MSM2_NEG
82-3 9-hydroxyfluorene 9-Fluo 1689-64-1 180.9>179.9 −30 MSM2_NEG
85-1 2-hydroxyphenanthrene 2-Phen 605-55-0 193.1>164.9 −45 MSM2_NEG 4.09
85-2 3-hydroxyphenanthrene 3-Phen 605-87-8 193.1>164.9 −45 MSM2_NEG
87-1 1-hydroxyphenanthrene 1-Phen 2433-56-9 193.1>164.9 −45 MSM2_NEG 4.25
87-2 9-hydroxyphenanthrene 9-Phen 484-17-3 193.1>164.9 −45 MSM2_NEG
89 4-hydroxyphenanthrene 4-Phen 7651-86-7 193.1>164.9 −45 MSM2_NEG 4.35
90 1-hydroxypyrene 1-Pyr 5315-79-7 217.1>188.9 −45 MSM2_NEG 4.63
Pesticides
91 nitenpyram nitenpyram 150824-47-8 271.1>126 50 MSM2_POS 2.88
92 thiamethoxam thiamethoxam 153719-23-4 291.8>211.1 18 MSM2_POS 2.57
93 imidacloprid imidacloprid 138261-41-3 256>209 32 MSM2_POS 2.95
94 acetamiprid acetamiprid 135410-20-7 222.8>126 23 MSM2_POS 3.00
95 thiacloprid thiacloprid 111988-49-9 253>126 27 MSM2_POS 3.15
96 clothianidin clothianidin 210880-92-5 250>169.1 20 MSM2_POS 2.90
97 flonicamid flonicamid 158062-67-0 230>203 20 MSM2_POS 2.83
98 N-desmethyl thiamethoxam N-Dmt 171103-04-1 278>132 45 MSM2_POS 3.02
99 N-desmethyl-acetamiprid N-Dma 190604-92-3 209>126 35 MSM2_POS 2.90
100 thiacloprid-amide Ta 676228-91-4 271.1>126.1 36 MSM2_POS 2.88
101 imidaclothiz imidaclothiz 105843-36-5 262>181 32 MSM2_POS 3.00
102 6-chloronicotinic acid 6-Cn 5326-23-8 155.9>111.9 −15 MSM1_NEG 4.33
103 sulfoxaflor sulfoxaflor 946578-00-3 275.9>213 −21 MSM2_NEG 3.19
104 4-nitrophenol 4-nitrophenol 100-02-7 138>108 −24 MSM2_NEG 3.17
105 2,4-dichlorophenoxyacetic acid 2,4-D 94-75-7 219>161 −20 MSM2_NEG 1.31
106 3,5,6-trichloro-2-pyridinol TCPY 6515-38-4 196>35 −40 MSM1_NEG 6.83
107 trans-3-(2,2-di-chlorovinyl)-2,2-dimethyl-cyclopropane-1-carboxylic acid trans-DCCA 55701-07-0 207>35 −40 MSM1_NEG 6.92
108 cis-3-(2,2-di-chlorovinyl)-2,2-dimethyl-cyclopropane-1-carboxylic acid cis-DCCA 55667-40-8 207>35 −40 MSM1_NEG 7.10
109 3-phenoxybenzoic acid 3-PBA 3739-38-6 213>93 −30 MSM1_NEG 7.15
110 4-fluoro-3-phenoxybenzoic acid 4F-3PBA 77279-89-1 231>93 −35 MSM1_NEG 7.17
111 2,4,5-trichlorophenoxyacetic acid 2,4,5-T 93-76-5 255>197 −20 MSM1_NEG 7.30
112 pyrimethanil pyrimethanil 53112-28-0 200.1>107 34 MSM2_POS 4.21
113 dinotefuran dinotefuran 165252-70-0 203>129.1 20 MSM2_POS 1.30
114 metribuzin metribuzin 21087-64-9 215.1>187 10 MSM2_POS 4.88
115 atrazine atrazine 1912-24-9 216>174 25 MSM2_POS 3.70
116 cyprodinil cyprodinil 121552-61-2 226>93 50 MSM2_POS 4.92
117 metalaxyl metalaxyl 57837-19-1 280.2>220 20 MSM2_POS 3.67
118 tebuconazole tebuconazole 107534-96-3 308.2>70 45 MSM2_POS 4.37
119 propiconazole propiconazole 60207-90-1 342.1>159 42 MSM2_POS 4.72
120 tetraconazole tetraconazole 112281-77-3 372>159 38 MSM2_POS 4.19
121 azoxystrobin azoxystrobin 131860-33-8 404>372.1 20 MSM2_POS 4.07

QT: quantification ion transition; CE: collision energy (volt); MSM1_NEG: method 1 under negative mode; MSM2_NEG: method 2 under negative mode; MSM2_POS: method 2 under positive mode; MC: method classification; RT: retention time (min); There is no chromatographic resolution between compounds with same ID; therefore, sum concentrations are expressed for these isomers by using the present developed method.