ACCESSION: MSBNK-LCSB-LU040004
RECORD_TITLE: Pyrithiobac; LC-ESI-QFT; MS2; CE: 60; 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 9119
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9117
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5840416.5625
MS$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$SPLASH: splash10-0k9i-2950000000-a7d13d31b2b344846178
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.61
56.013 C2H2NO+ 1 56.0131 -0.9
68.9971 C3HO2+ 2 68.9971 -0.38
71.0604 C3H7N2+ 1 71.0604 -0.16
71.9902 C2H2NS+ 1 71.9902 -0.78
72.0442 C3H6NO+ 2 72.0444 -2.12
74.9899 C2H3OS+ 1 74.9899 -0.43
75.023 C6H3+ 1 75.0229 1.17
77.0386 C6H5+ 1 77.0386 -0.19
81.0447 C4H5N2+ 1 81.0447 0.29
82.0288 C4H4NO+ 2 82.0287 0.24
83.0128 C4H3O2+ 2 83.0128 0.17
83.024 C3H3N2O+ 1 83.024 -0.14
85.9695 C2NOS+ 1 85.9695 -0.06
88.0216 C3H6NS+ 1 88.0215 0.49
90.0339 C6H4N+ 2 90.0338 0.34
91.0543 C7H7+ 1 91.0542 0.84
93.0084 C4HN2O+ 1 93.0083 0.52
95.0492 C6H7O+ 2 95.0491 0.82
98.9841 CH4ClO3+ 1 98.9843 -2.08
98.9996 C5H4Cl+ 2 98.9996 -0.13
102.0464 C8H6+ 2 102.0464 0.07
105.0447 C6H5N2+ 2 105.0447 -0.42
105.07 C8H9+ 1 105.0699 1.64
107.024 C5H3N2O+ 1 107.024 0.04
108.0444 C6H6NO+ 3 108.0444 -0.09
109.0398 C5H5N2O+ 1 109.0396 1.02
109.9695 C4NOS+ 2 109.9695 -0.24
110.0236 C5H4NO2+ 2 110.0237 -0.22
113.0152 C6H6Cl+ 3 113.0153 -0.44
114.0337 C8H4N+ 2 114.0338 -1.11
115.0544 C9H7+ 2 115.0542 1.1
117.0572 C8H7N+ 1 117.0573 -0.58
119.0366 C7H5NO+ 3 119.0366 0.27
122.9996 C7H4Cl+ 3 122.9996 0.28
123.9949 C6H3ClN+ 4 123.9949 0.39
125.0151 C7H6Cl+ 4 125.0153 -1.19
125.0342 C5H5N2O2+ 1 125.0346 -2.88
125.9868 C6H3ClO+ 3 125.9867 0.91
126.0104 C6H5ClN+ 4 126.0105 -0.89
127.0417 C9H5N+ 2 127.0417 0.23
127.0502 C5H7N2O2+ 2 127.0502 -0.01
128.0495 C9H6N+ 2 128.0495 0.19
129.0101 C6H6ClO+ 4 129.0102 -0.75
129.0449 C8H5N2+ 3 129.0447 1.07
129.0573 C9H7N+ 1 129.0573 -0.02
130.0653 C9H8N+ 1 130.0651 1.18
132.0115 C4H6NO2S+ 2 132.0114 1.11
132.0446 C8H6NO+ 3 132.0444 1.39
132.081 C9H10N+ 1 132.0808 1.67
132.9983 C7H3NS+ 1 132.9981 1.67
133.0522 C8H7NO+ 2 133.0522 -0.32
137.0153 C8H6Cl+ 5 137.0153 0.62
138.0107 C7H5ClN+ 4 138.0105 1.43
139.0503 C6H7N2O2+ 2 139.0502 0.34
141.9958 C5H4NO2S+ 2 141.9957 0.25
142.9718 C6H4ClS+ 1 142.9717 0.8
144.0443 C9H6NO+ 4 144.0444 -0.52
146.006 C8H4NS+ 1 146.0059 0.71
146.0601 C9H8NO+ 2 146.06 0.46
147.9949 C8H3ClN+ 4 147.9949 0.36
149.0028 C8H4ClN+ 4 149.0027 0.89
150.0106 C8H5ClN+ 4 150.0105 0.39
150.0914 C9H12NO+ 1 150.0913 0.62
151.0183 C8H6ClN+ 4 151.0183 -0.3
152.0261 C8H7ClN+ 3 152.0262 -0.08
152.0371 C10H4N2+ 3 152.0369 1.4
152.9517 C2H2ClN2O2S+ 1 152.952 -2.11
153.9816 C7H3ClO2+ 2 153.9816 0.15
154.9719 C7H4ClS+ 1 154.9717 1.33
156.0443 C10H6NO+ 4 156.0444 -0.48
156.0557 C3H12N2O3S+ 3 156.0563 -3.85
157.053 C7H10ClN2+ 2 157.0527 2.08
157.0608 C6H9N2O3+ 1 157.0608 0.46
161.0469 C9H7NO2+ 3 161.0471 -1.36
162.0106 C9H5ClN+ 4 162.0105 0.57
163.0184 C9H6ClN+ 4 163.0183 0.49
163.99 C8H3ClNO+ 4 163.9898 1.12
164.0262 C9H7ClN+ 3 164.0262 0.13
164.9977 C8H4ClNO+ 4 164.9976 0.57
165.0212 C8H6ClN2+ 4 165.0214 -1.04
166.0055 C8H5ClNO+ 4 166.0054 0.68
167.0132 C8H6ClNO+ 4 167.0132 -0.31
167.9671 C7H3ClNS+ 2 167.9669 1.01
168.021 C8H7ClNO+ 3 168.0211 -0.11
168.975 C7H4ClNS+ 2 168.9747 1.2
169.0052 C8H6ClO2+ 4 169.0051 0.75
169.9588 C7H3ClOS+ 1 169.9588 0.17
170.967 C7H4ClOS+ 1 170.9666 2.33
171.0012 C9H3N2S+ 4 171.0011 0.4
171.9922 C7H5ClO3+ 4 171.9922 -0.04
173.0172 C9H5N2S+ 4 173.0168 2.28
173.0288 C10H7NS+ 3 173.0294 -3.11
174.0247 C9H6N2S+ 4 174.0246 0.18
174.0551 C10H8NO2+ 2 174.055 0.71
175.0058 C9H4ClN2+ 4 175.0058 0.32
175.9896 C9H3ClNO+ 5 175.9898 -0.67
176.9976 C9H4ClNO+ 4 176.9976 0.21
178.0055 C9H5ClNO+ 4 178.0054 0.31
179.0007 C8H4ClN2O+ 4 179.0007 -0.08
179.0137 C3H12ClO4S+ 5 179.0139 -1.57
179.0348 C6H10ClNO3+ 5 179.0344 2.31
179.967 C8H3ClNS+ 2 179.9669 0.63
179.9847 C8H3ClNO2+ 2 179.9847 0.14
180.0212 C9H7ClNO+ 3 180.0211 0.68
180.9748 C8H4ClNS+ 3 180.9747 0.14
181.9825 C8H5ClNS+ 3 181.9826 -0.26
183.0005 C10H3N2S+ 5 183.0011 -3.68
183.0085 C8H6ClNO2+ 3 183.0082 1.69
183.9995 C8H7ClNS+ 2 183.9982 6.66
184.009 C10H4N2S+ 5 184.009 0.17
184.9698 C7H4ClNOS+ 2 184.9697 0.67
184.9818 C8H6ClOS+ 2 184.9822 -2.31
185.9774 C7H5ClNOS+ 3 185.9775 -0.3
186.9278 C6ClO3S+ 1 186.9251 14.17
187.0059 C7H7O4S+ 5 187.006 -0.34
187.9899 C10H3ClNO+ 6 187.9898 0.47
189.0217 C7H9O4S+ 5 189.0216 0.76
190.0054 C10H5ClNO+ 5 190.0054 0.11
190.0863 C11H12NO2+ 1 190.0863 0.29
191.0133 C10H6ClNO+ 6 191.0132 0.45
191.9671 C9H3ClNS+ 3 191.9669 0.82
192.0213 C10H7ClNO+ 5 192.0211 1.03
193.0166 C9H6ClN2O+ 4 193.0163 1.38
193.9703 C8H3ClN2S+ 2 193.97 1.59
194.9782 C8H4ClN2S+ 2 194.9778 1.76
195.962 C8H3ClNOS+ 3 195.9618 0.79
195.9986 C9H7ClNS+ 2 195.9982 1.68
196.0164 C9H7ClNO2+ 3 196.016 1.93
198.0012 C8H7ClN2S+ 3 198.0013 -0.5
198.9858 C8H6ClNOS+ 2 198.9853 2.39
199.9933 C8H7ClNOS+ 3 199.9931 0.65
200.9775 C8H6ClO2S+ 2 200.9772 1.69
201.0116 C10H5N2OS+ 5 201.0117 -0.79
203.001 C10H4ClN2O+ 5 203.0007 1.48
203.9848 C10H3ClNO2+ 3 203.9847 0.55
205.0164 C10H6ClN2O+ 5 205.0163 0.47
206.0004 C10H5ClNO2+ 3 206.0003 0.52
206.978 C9H4ClN2S+ 3 206.9778 0.62
207.962 C9H3ClNOS+ 3 207.9618 0.67
208.0161 C10H7ClNO2+ 3 208.016 0.35
208.9701 C9H4ClNOS+ 3 208.9697 2.15
208.9936 C9H6ClN2S+ 3 208.9935 0.52
209.9774 C9H5ClNOS+ 3 209.9775 -0.52
210.032 C10H9ClNO2+ 3 210.0316 1.56
211.0269 C9H8ClN2O2+ 3 211.0269 0.07
211.9567 C8H3ClNO2S+ 2 211.9568 -0.14
215.0278 C11H7N2OS+ 5 215.0274 2.22
218.9779 C10H4ClN2S+ 4 218.9778 0.31
219.008 C11H7O3S+ 2 219.011 -13.69
219.9624 C10H3ClNOS+ 3 219.9618 2.37
220.0161 C11H7ClNO2+ 3 220.016 0.54
220.9936 C10H6ClN2S+ 4 220.9935 0.43
222.0017 C10H7ClN2S+ 3 222.0013 1.75
222.9736 C9H4ClN2OS+ 2 222.9727 3.86
223.9929 C10H7ClNOS+ 4 223.9931 -0.85
224.0107 C10H7ClNO3+ 4 224.0109 -0.7
224.0477 C11H11ClNO2+ 2 224.0473 1.79
226.9911 C11H3N2O2S+ 4 226.991 0.33
227.0029 C12H5NO2S+ 4 227.0036 -2.7
233.9649 C10H3ClN2OS+ 3 233.9649 -0.18
236.011 C11H7ClNO3+ 3 236.0109 0.45
236.9883 C10H6ClN2OS+ 4 236.9884 -0.37
237.9965 C10H7ClN2OS+ 3 237.9962 1.19
238.0255 C11H9ClNO3+ 1 238.0265 -4.45
246.9728 C11H4ClN2OS+ 2 246.9727 0.35
248.9884 C11H6ClN2OS+ 2 248.9884 0.03
249.9966 C11H7ClN2OS+ 2 249.9962 1.51
250.0265 C12H9ClNO3+ 2 250.0265 -0.2
250.9675 C10H4ClN2O2S+ 3 250.9677 -0.57
251.0035 C8H10ClNO4S+ 2 251.0014 8.44
251.9879 C11H7ClNO2S+ 1 251.9881 -0.49
252.9833 C10H6ClN2O2S+ 3 252.9833 0.14
259.0164 C12H7N2O3S+ 2 259.0172 -3.21
261.9597 C11H3ClN2O2S+ 1 261.9598 -0.39
264.9837 C11H6ClN2O2S+ 1 264.9833 1.57
265.9912 C11H7ClN2O2S+ 1 265.9911 0.15
266.9985 C11H8ClN2O2S+ 1 266.999 -1.83
267.983 C11H7ClNO3S+ 1 267.983 0.1
276.9834 C12H6ClN2O2S+ 1 276.9833 0.28
277.0376 C13H10ClN2O3+ 2 277.0374 0.59
278.9617 C11H4ClN2O3S+ 1 278.9626 -2.94
278.9987 C12H8ClN2O2S+ 1 278.999 -0.89
279.9703 C11H5ClN2O3S+ 1 279.9704 -0.35
281.0145 C12H10ClN2O2S+ 1 281.0146 -0.42
292.9783 C12H6ClN2O3S+ 1 292.9782 0.12
293.9868 C12H7ClN2O3S+ 1 293.986 2.68
294.9972 C12H8ClN2O3S+ 1 294.9939 11.43
309.0096 C13H10ClN2O3S+ 1 309.0095 0.24
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
53.0387 2770.5 3
56.013 3534.7 4
68.9971 73990.2 87
71.0604 219163.2 258
71.9902 23440.1 27
72.0442 12097.5 14
74.9899 19789.4 23
75.023 2326.8 2
77.0386 2457.8 2
81.0447 19161.9 22
82.0288 36298.2 42
83.0128 100809.8 119
83.024 237539.5 280
85.9695 82837.1 97
88.0216 19332.7 22
90.0339 11089.1 13
91.0543 19435 22
93.0084 45155.7 53
95.0492 8683.7 10
98.9841 27962.5 33
98.9996 9783.3 11
102.0464 3687.9 4
105.0447 5107.8 6
105.07 3818 4
107.024 50282.1 59
108.0444 4111.8 4
109.0398 39731.8 46
109.9695 5986.7 7
110.0236 5476.1 6
113.0152 4677.1 5
114.0337 4066.1 4
115.0544 11224.1 13
117.0572 17381.7 20
119.0366 2859 3
122.9996 53618.4 63
123.9949 7294.1 8
125.0151 5089 6
125.0342 3043.4 3
125.9868 23620.8 27
126.0104 9390.9 11
127.0417 3534 4
127.0502 11294 13
128.0495 77006.7 90
129.0101 5525.3 6
129.0449 5682.3 6
129.0573 26935.3 31
130.0653 2570.7 3
132.0115 5668.5 6
132.0446 2628.2 3
132.081 18701.9 22
132.9983 3788.4 4
133.0522 8778.7 10
137.0153 6598.6 7
138.0107 5330.7 6
139.0503 845789.7 999
141.9958 24736.4 29
142.9718 6068.2 7
144.0443 3854 4
146.006 2855.5 3
146.0601 27492.6 32
147.9949 28766.1 33
149.0028 4139.9 4
150.0106 24157.5 28
150.0914 2834.7 3
151.0183 3972.7 4
152.0261 3631.3 4
152.0371 2689.5 3
152.9517 3368.8 3
153.9816 7473.6 8
154.9719 3927.8 4
156.0443 4498.2 5
156.0557 3584 4
157.053 10794.2 12
157.0608 209792 247
161.0469 3717.1 4
162.0106 39130.1 46
163.0184 10009.4 11
163.99 46508.4 54
164.0262 204501 241
164.9977 17039.5 20
165.0212 15446.5 18
166.0055 15556.7 18
167.0132 6228 7
167.9671 7636.6 9
168.021 28379.9 33
168.975 2334 2
169.0052 28465.7 33
169.9588 135671.3 160
170.967 14236.3 16
171.0012 26446.9 31
171.9922 19317 22
173.0172 3803.3 4
173.0288 3980.4 4
174.0247 7745.1 9
174.0551 6221.1 7
175.0058 18509.2 21
175.9896 26666.4 31
176.9976 56432 66
178.0055 309875.2 366
179.0007 8500.2 10
179.0137 3032.2 3
179.0348 2754.9 3
179.967 11217.1 13
179.9847 107220.7 126
180.0212 51209.8 60
180.9748 2994 3
181.9825 25245.8 29
183.0005 2735.7 3
183.0085 16743.8 19
183.9995 4027.6 4
184.009 13405 15
184.9698 37667.5 44
184.9818 14651.5 17
185.9774 7593.2 8
186.9278 4913 5
187.0059 84203.6 99
187.9899 158242.1 186
189.0217 9515.3 11
190.0054 13663.7 16
190.0863 2529.4 2
191.0133 12612.8 14
191.9671 3307.2 3
192.0213 10417.2 12
193.0166 42416.9 50
193.9703 33240.6 39
194.9782 2638 3
195.962 39092.9 46
195.9986 4811.1 5
196.0164 16951.9 20
198.0012 6937.4 8
198.9858 3071.7 3
199.9933 164216.2 193
200.9775 4054.2 4
201.0116 3650.2 4
203.001 11085.2 13
203.9848 615627.2 727
205.0164 10526.4 12
206.0004 261068.3 308
206.978 8791.2 10
207.962 8909.2 10
208.0161 3480.1 4
208.9701 13631.7 16
208.9936 180058.7 212
209.9774 7952.8 9
210.032 22914.1 27
211.0269 17380.7 20
211.9567 3946.5 4
215.0278 5496.1 6
218.9779 88058.4 104
219.008 4990.6 5
219.9624 17967.7 21
220.0161 23775.1 28
220.9936 28952.3 34
222.0017 25555.6 30
222.9736 3489.2 4
223.9929 3631.6 4
224.0107 16338.7 19
224.0477 3183.9 3
226.9911 35703.3 42
227.0029 4727.6 5
233.9649 17557 20
236.011 74116.3 87
236.9883 34094.6 40
237.9965 21878.3 25
238.0255 11077.7 13
246.9728 86340.9 101
248.9884 18755.7 22
249.9966 13357.1 15
250.0265 19733.2 23
250.9675 16557 19
251.0035 2778 3
251.9879 5260.9 6
252.9833 9144.3 10
259.0164 5159.7 6
261.9597 61885.4 73
264.9837 4358.2 5
265.9912 25830 30
266.9985 3321.5 3
267.983 73798.4 87
276.9834 31855.7 37
277.0376 4528.2 5
278.9617 5711.8 6
278.9987 6903.7 8
279.9703 55837.8 65
281.0145 9725.7 11
292.9783 34211.9 40
293.9868 11361.9 13
294.9972 2590 3
309.0096 136463.9 161
//
