ACCESSION: MSBNK-LCSB-LU040005
RECORD_TITLE: Pyrithiobac; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 400
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9090
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9088
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyrithiobac
CH$NAME: 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11ClN2O4S
CH$EXACT_MASS: 326.0128
CH$SMILES: COC1=CC(OC)=NC(SC2=C(C(O)=O)C(Cl)=CC=C2)=N1
CH$IUPAC: InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
CH$LINK: CAS
123342-93-8
CH$LINK: PUBCHEM
CID:91781
CH$LINK: INCHIKEY
QEGVVEOAVNHRAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82878
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.367 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7705206.9375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0ul9-3930000000-804ec6c31e08457cc16e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.84
53.0387 C4H5+ 1 53.0386 1.9
54.0338 C3H4N+ 1 54.0338 0.01
55.018 C3H3O+ 2 55.0178 2.14
55.0291 C2H3N2+ 1 55.0291 0.97
56.0132 C2H2NO+ 1 56.0131 1.28
57.0448 C2H5N2+ 1 57.0447 1.24
63.0229 C5H3+ 1 63.0229 -0.34
65.0386 C5H5+ 1 65.0386 -0.3
66.0211 C3H2N2+ 1 66.0212 -2.82
68.013 C3H2NO+ 2 68.0131 -1.09
68.9971 C3HO2+ 2 68.9971 -0.16
69.9924 C2NO2+ 1 69.9924 -0.04
70.0288 C3H4NO+ 2 70.0287 1.15
71.0604 C3H7N2+ 1 71.0604 -0.16
71.9902 C2H2NS+ 1 71.9902 -0.35
72.0443 C3H6NO+ 2 72.0444 -0.74
74.0058 C2H4NS+ 1 74.0059 -1.02
74.9899 C2H3OS+ 1 74.9899 -0.02
75.0229 C6H3+ 1 75.0229 -0.86
77.0387 C6H5+ 1 77.0386 1.4
79.0291 C4H3N2+ 1 79.0291 0.86
80.0369 C4H4N2+ 1 80.0369 0.25
81.0336 C5H5O+ 2 81.0335 1.36
81.0448 C4H5N2+ 1 81.0447 0.48
82.0287 C4H4NO+ 2 82.0287 -0.13
83.0128 C4H3O2+ 2 83.0128 0.82
83.024 C3H3N2O+ 1 83.024 0.14
85.9695 C2NOS+ 1 85.9695 0.38
86.9997 C4H4Cl+ 1 86.9996 1.04
88.0216 C3H6NS+ 1 88.0215 0.06
89.0386 C7H5+ 1 89.0386 0.12
90.034 C6H4N+ 2 90.0338 2.12
91.0543 C7H7+ 1 91.0542 0.75
92.0257 C6H4O+ 2 92.0257 0.61
93.0084 C4HN2O+ 1 93.0083 0.69
94.0161 C4H2N2O+ 1 94.0162 -1.09
94.9951 C5H3S+ 1 94.995 0.56
95.0492 C6H7O+ 2 95.0491 0.1
98.9841 CH4ClO3+ 1 98.9843 -2.24
98.9997 C5H4Cl+ 3 98.9996 0.87
100.0183 C7H2N+ 2 100.0182 1.62
101.9973 C6NO+ 3 101.9974 -0.94
102.0465 C8H6+ 2 102.0464 1.04
104.0495 C7H6N+ 2 104.0495 0.1
105.0448 C6H5N2+ 2 105.0447 0.38
105.07 C8H9+ 1 105.0699 0.98
107.0241 C5H3N2O+ 1 107.024 0.75
108.0028 C6H4S+ 1 108.0028 -0.07
108.0444 C6H6NO+ 3 108.0444 0.19
109.0397 C5H5N2O+ 1 109.0396 0.53
109.9695 C4NOS+ 2 109.9695 0.25
110.0238 C5H4NO2+ 2 110.0237 1.17
110.9997 C6H4Cl+ 3 110.9996 0.51
113.0153 C6H6Cl+ 3 113.0153 0.37
114.0339 C8H4N+ 2 114.0338 0.43
115.0543 C9H7+ 2 115.0542 0.44
116.0497 C8H6N+ 2 116.0495 2.07
117.0573 C8H7N+ 1 117.0573 -0.39
119.0367 C7H5NO+ 3 119.0366 1.17
119.0492 C8H7O+ 3 119.0491 0.18
120.0446 C7H6NO+ 3 120.0444 2.02
122.9996 C7H4Cl+ 3 122.9996 0.34
123.9949 C6H3ClN+ 4 123.9949 0.02
124.0183 C9H2N+ 3 124.0182 1.26
125.0026 C6H4ClN+ 4 125.0027 -0.37
125.0155 C7H6Cl+ 3 125.0153 1.74
125.0347 C5H5N2O2+ 2 125.0346 1.39
125.9867 C6H3ClO+ 3 125.9867 0.43
126.0107 C6H5ClN+ 4 126.0105 1.23
127.0417 C9H5N+ 2 127.0417 0.23
127.05 C5H7N2O2+ 1 127.0502 -1.27
128.0495 C9H6N+ 2 128.0495 0.55
129.0101 C6H6ClO+ 4 129.0102 -0.63
129.0448 C8H5N2+ 3 129.0447 0.95
129.0574 C9H7N+ 1 129.0573 0.45
129.9636 C5H3ClS+ 1 129.9639 -1.74
130.0402 CH10N2O3S+ 4 130.0407 -3.62
132.0113 C4H6NO2S+ 2 132.0114 -0.27
132.0445 C8H6NO+ 3 132.0444 0.58
132.0809 C9H10N+ 1 132.0808 0.86
132.9981 C7H3NS+ 1 132.9981 -0.05
133.0522 C8H7NO+ 2 133.0522 0.14
137.0029 C7H4ClN+ 4 137.0027 1.98
137.0155 C8H6Cl+ 4 137.0153 1.95
138.0106 C7H5ClN+ 4 138.0105 0.54
138.9947 C7H4ClO+ 3 138.9945 1.48
139.0058 C6H4ClN2+ 4 139.0058 0.36
139.0503 C6H7N2O2+ 2 139.0502 0.56
140.0496 C10H6N+ 2 140.0495 0.64
141.021 C9H3NO+ 4 141.0209 0.28
141.9637 C6H3ClS+ 1 141.9639 -0.71
141.9956 C5H4NO2S+ 2 141.9957 -0.93
142.0287 C9H4NO+ 3 142.0287 -0.03
142.9717 C6H4ClS+ 1 142.9717 0.06
145.052 C9H7NO+ 3 145.0522 -1.55
146.0061 C8H4NS+ 1 146.0059 1.23
146.0602 C9H8NO+ 2 146.06 0.88
147.9949 C8H3ClN+ 4 147.9949 0.36
149.0026 C8H4ClN+ 4 149.0027 -0.85
150.0105 C8H5ClN+ 4 150.0105 0.09
151.0187 C8H6ClN+ 4 151.0183 2.23
152.0262 C8H7ClN+ 3 152.0262 0.22
152.0368 C10H4N2+ 4 152.0369 -0.41
153.9817 C7H3ClO2+ 2 153.9816 0.35
154.0054 C7H5ClNO+ 4 154.0054 0.02
154.9716 C7H4ClS+ 1 154.9717 -0.44
155.0241 C9H3N2O+ 4 155.024 0.9
156.0212 C7H7ClNO+ 3 156.0211 0.94
156.0444 C10H6NO+ 4 156.0444 0.3
157.0531 C7H10ClN2+ 2 157.0527 2.76
157.0609 C6H9N2O3+ 1 157.0608 0.75
159.9952 C9H3ClN+ 4 159.9949 2.16
161.0027 C9H4ClN+ 4 161.0027 -0.11
161.0471 C9H7NO2+ 3 161.0471 -0.32
161.9981 C5H6O4S+ 4 161.9981 -0.39
162.0105 C9H5ClN+ 4 162.0105 0
163.0059 C5H7O4S+ 4 163.006 -0.28
163.0183 C9H6ClN+ 4 163.0183 -0.17
163.9898 C8H3ClNO+ 4 163.9898 0.37
164.0261 C9H7ClN+ 3 164.0262 -0.05
164.9975 C8H4ClNO+ 4 164.9976 -0.26
166.0055 C8H5ClNO+ 4 166.0054 0.22
167.0131 C8H6ClNO+ 4 167.0132 -0.68
167.967 C7H3ClNS+ 2 167.9669 0.47
168.0212 C8H7ClNO+ 3 168.0211 0.71
168.9755 C7H4ClNS+ 2 168.9747 4.27
169.0051 C8H6ClO2+ 4 169.0051 0.39
169.9588 C7H3ClOS+ 1 169.9588 0.26
169.9825 C7H5ClNS+ 2 169.9826 -0.22
170.9665 C7H4ClOS+ 1 170.9666 -0.44
171.0012 C9H3N2S+ 4 171.0011 0.31
171.0082 C7H6ClNO2+ 3 171.0082 -0.01
171.9922 C7H5ClO3+ 4 171.9922 -0.04
173.0174 C9H5N2S+ 3 173.0168 3.25
174.0244 C9H6N2S+ 5 174.0246 -1.22
174.0549 C10H8NO2+ 2 174.055 -0.17
175.0058 C9H4ClN2+ 4 175.0058 0.23
175.9899 C9H3ClNO+ 4 175.9898 0.8
176.9977 C9H4ClNO+ 4 176.9976 0.81
178.0055 C9H5ClNO+ 4 178.0054 0.4
179.0007 C8H4ClN2O+ 3 179.0007 0.26
179.0137 C3H12ClO4S+ 5 179.0139 -1.57
179.0351 C6H10ClNO3+ 5 179.0344 4.01
179.9671 C8H3ClNS+ 2 179.9669 0.88
179.9847 C8H3ClNO2+ 2 179.9847 0.22
180.0211 C9H7ClNO+ 3 180.0211 0.26
180.9751 C8H4ClNS+ 2 180.9747 1.99
181.9826 C8H5ClNS+ 3 181.9826 0.07
183.0006 C10H3N2S+ 5 183.0011 -3.1
183.0084 C8H6ClNO2+ 3 183.0082 1.53
183.9992 C8H7ClNS+ 2 183.9982 5.09
184.0088 C10H4N2S+ 5 184.009 -0.82
184.9699 C7H4ClNOS+ 2 184.9697 1.41
185.9773 C7H5ClNOS+ 3 185.9775 -0.95
187.0059 C7H7O4S+ 6 187.006 -0.5
187.9899 C10H3ClNO+ 5 187.9898 0.8
188.0002 C12N2O+ 6 188.0005 -1.82
189.0217 C7H9O4S+ 5 189.0216 0.43
190.0055 C10H5ClNO+ 6 190.0054 0.59
191.0135 C10H6ClNO+ 5 191.0132 1.49
191.9671 C9H3ClNS+ 3 191.9669 0.82
192.0213 C10H7ClNO+ 4 192.0211 1.27
192.9747 C9H4ClNS+ 3 192.9747 -0.19
193.0166 C9H6ClN2O+ 4 193.0163 1.3
193.9702 C8H3ClN2S+ 3 193.97 0.88
194.978 C8H4ClN2S+ 3 194.9778 0.66
195.9618 C8H3ClNOS+ 3 195.9618 0.01
196.0161 C9H7ClNO2+ 3 196.016 0.38
198.9855 C8H6ClNOS+ 3 198.9853 0.93
199.9932 C8H7ClNOS+ 3 199.9931 0.5
200.9773 C8H6ClO2S+ 2 200.9772 0.55
201.0115 C10H5N2OS+ 5 201.0117 -1.02
201.9938 C4H9ClNO4S+ 5 201.9935 1.13
203.0008 C10H4ClN2O+ 5 203.0007 0.65
203.9848 C10H3ClNO2+ 3 203.9847 0.7
205.0164 C10H6ClN2O+ 5 205.0163 0.62
206.0005 C10H5ClNO2+ 3 206.0003 0.67
206.9777 C9H4ClN2S+ 4 206.9778 -0.56
207.9625 C9H3ClNOS+ 2 207.9618 3.02
208.9699 C9H4ClNOS+ 3 208.9697 1.06
208.9934 C9H6ClN2S+ 3 208.9935 -0.14
209.9774 C9H5ClNOS+ 3 209.9775 -0.3
210.032 C10H9ClNO2+ 3 210.0316 1.63
218.9779 C10H4ClN2S+ 4 218.9778 0.24
219.0323 C11H8ClN2O+ 4 219.032 1.68
219.9619 C10H3ClNOS+ 3 219.9618 0.36
220.0159 C11H7ClNO2+ 2 220.016 -0.22
220.9939 C10H6ClN2S+ 3 220.9935 2.15
222.0021 C10H7ClN2S+ 2 222.0013 3.4
222.9727 C9H4ClN2OS+ 3 222.9727 -0.04
224.0109 C10H7ClNO3+ 5 224.0109 0.05
226.991 C11H3N2O2S+ 4 226.991 0.2
227.0032 C12H5NO2S+ 4 227.0036 -1.76
233.9649 C10H3ClN2OS+ 3 233.9649 -0.12
236.011 C11H7ClNO3+ 3 236.0109 0.38
236.9884 C10H6ClN2OS+ 4 236.9884 -0.11
237.9966 C10H7ClN2OS+ 3 237.9962 1.77
238.0262 C11H9ClNO3+ 2 238.0265 -1.63
246.9724 C11H4ClN2OS+ 2 246.9727 -1.38
248.9883 C11H6ClN2OS+ 2 248.9884 -0.34
250.025 C12H9ClNO3+ 2 250.0265 -5.99
250.9681 C10H4ClN2O2S+ 2 250.9677 1.8
260.9527 C11H2ClN2O2S+ 1 260.952 2.69
261.9602 C11H3ClN2O2S+ 1 261.9598 1.24
264.9833 C11H6ClN2O2S+ 1 264.9833 -0.04
265.9917 C11H7ClN2O2S+ 1 265.9911 2.22
267.9838 C11H7ClNO3S+ 1 267.983 3.06
278.9627 C11H4ClN2O3S+ 1 278.9626 0.34
279.9705 C11H5ClN2O3S+ 1 279.9704 0.41
292.9785 C12H6ClN2O3S+ 1 292.9782 1.06
309.0094 C13H10ClN2O3S+ 1 309.0095 -0.45
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
53.0022 5340.7 6
53.0387 11008.7 13
54.0338 14678.7 17
55.018 4748.4 5
55.0291 3329.8 4
56.0132 9146.4 11
57.0448 4801.5 5
63.0229 4942.8 6
65.0386 6891.3 8
66.0211 2772.9 3
68.013 2823.5 3
68.9971 147427.9 179
69.9924 7527.8 9
70.0288 6626.6 8
71.0604 246892.1 300
71.9902 26909.2 32
72.0443 14095.1 17
74.0058 5526.9 6
74.9899 15560.3 18
75.0229 13097.1 15
77.0387 7552.2 9
79.0291 5261 6
80.0369 7807.3 9
81.0336 5089.4 6
81.0448 45828.7 55
82.0287 50921.4 61
83.0128 52034.2 63
83.024 472172.8 573
85.9695 99162.6 120
86.9997 3731 4
88.0216 5687.8 6
89.0386 5656 6
90.034 15394 18
91.0543 27273 33
92.0257 6335.8 7
93.0084 182831.8 222
94.0161 3839 4
94.9951 2864 3
95.0492 23019 27
98.9841 20808.2 25
98.9997 16667.6 20
100.0183 2890.1 3
101.9973 3228.3 3
102.0465 11035.8 13
104.0495 3943.1 4
105.0448 10398.4 12
105.07 6637.5 8
107.0241 32655.9 39
108.0028 4535.3 5
108.0444 2754.5 3
109.0397 47496.3 57
109.9695 8997.2 10
110.0238 7379.4 8
110.9997 7125 8
113.0153 6900.2 8
114.0339 18273.3 22
115.0543 11059.3 13
116.0497 5536.5 6
117.0573 38136.1 46
119.0367 2717.6 3
119.0492 5514.9 6
120.0446 5482.5 6
122.9996 173582.4 210
123.9949 33291 40
124.0183 6186.5 7
125.0026 4225.2 5
125.0155 11335.1 13
125.0347 3805.5 4
125.9867 145582.4 176
126.0107 8990.8 10
127.0417 14767.3 17
127.05 15822.8 19
128.0495 76491.1 92
129.0101 15940.3 19
129.0448 18024.1 21
129.0574 41908 50
129.9636 3113.3 3
130.0402 3699.3 4
132.0113 2575.1 3
132.0445 7838.7 9
132.0809 6218.7 7
132.9981 16949.8 20
133.0522 8710.6 10
137.0029 6296.9 7
137.0155 7258.7 8
138.0106 12330.5 14
138.9947 18466.5 22
139.0058 29074.5 35
139.0503 349541.6 424
140.0496 2585.3 3
141.021 20142.5 24
141.9637 14206.3 17
141.9956 24518.6 29
142.0287 4887.5 5
142.9717 7301.5 8
145.052 3159.4 3
146.0061 5838.3 7
146.0602 21900.9 26
147.9949 225206.8 273
149.0026 13913.1 16
150.0105 38961.7 47
151.0187 7872.5 9
152.0262 6794.4 8
152.0368 5632.2 6
153.9817 24643.6 29
154.0054 11116.6 13
154.9716 6505.5 7
155.0241 3851.6 4
156.0212 7420 9
156.0444 6676.5 8
157.0531 7162.2 8
157.0609 87508 106
159.9952 3780 4
161.0027 6314.4 7
161.0471 7501.3 9
161.9981 6668.9 8
162.0105 41924.7 50
163.0059 12942.2 15
163.0183 12793.2 15
163.9898 94736.8 115
164.0261 64381.3 78
164.9975 15888.8 19
166.0055 33655.2 40
167.0131 3538.8 4
167.967 10760.7 13
168.0212 30857.4 37
168.9755 2907.9 3
169.0051 22370.6 27
169.9588 135648.2 164
169.9825 13056 15
170.9665 8393.6 10
171.0012 51711.6 62
171.0082 4599.9 5
171.9922 41880.2 50
173.0174 4249.5 5
174.0244 3887.1 4
174.0549 4390.9 5
175.0058 48773.5 59
175.9899 107133.1 130
176.9977 51050.8 62
178.0055 159938.2 194
179.0007 8226.9 9
179.0137 3931.5 4
179.0351 4167.1 5
179.9671 19827.5 24
179.9847 121177.8 147
180.0211 46366.5 56
180.9751 4697.2 5
181.9826 19038.1 23
183.0006 4133.3 5
183.0084 13958.7 16
183.9992 4063.4 4
184.0088 26587.1 32
184.9699 57309.1 69
185.9773 12108.7 14
187.0059 38761.8 47
187.9899 258070 313
188.0002 15448.8 18
189.0217 7797.4 9
190.0055 8177.1 9
191.0135 5574.8 6
191.9671 9993.6 12
192.0213 6218.3 7
192.9747 4221 5
193.0166 24596.5 29
193.9702 65625.1 79
194.978 14511.3 17
195.9618 34130.3 41
196.0161 22562.2 27
198.9855 3336 4
199.9932 33785.1 41
200.9773 3463.8 4
201.0115 3595.4 4
201.9938 5441.3 6
203.0008 8164.6 9
203.9848 822066.7 999
205.0164 10169.5 12
206.0005 162331.5 197
206.9777 5821.8 7
207.9625 2718.2 3
208.9699 7142.3 8
208.9934 37202.6 45
209.9774 6154.8 7
210.032 11912.7 14
218.9779 52004.3 63
219.0323 5087.7 6
219.9619 6222.3 7
220.0159 28457.5 34
220.9939 14112.4 17
222.0021 12779.5 15
222.9727 5587.2 6
224.0109 20912.3 25
226.991 8431.6 10
227.0032 2416.7 2
233.9649 33563.6 40
236.011 52358.6 63
236.9884 23788.3 28
237.9966 6189.9 7
238.0262 11088.5 13
246.9724 17964.1 21
248.9883 6289.7 7
250.025 2515.8 3
250.9681 9957.8 12
260.9527 2911 3
261.9602 19678.8 23
264.9833 2517 3
265.9917 2405.3 2
267.9838 4239.2 5
278.9627 16180.1 19
279.9705 18055.3 21
292.9785 14416.5 17
309.0094 2590.6 3
//
