ACCESSION: MSBNK-LCSB-LU040006
RECORD_TITLE: Pyrithiobac; LC-ESI-QFT; MS2; CE: 90; 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 9063
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9062
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 7415916.125
MS$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$SPLASH: splash10-0fgk-4910000000-d0858ba8d80b962c6aaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.48
53.0386 C4H5+ 1 53.0386 0.82
54.0338 C3H4N+ 1 54.0338 -0.2
55.0179 C3H3O+ 2 55.0178 0.75
55.0291 C2H3N2+ 1 55.0291 1.04
56.0131 C2H2NO+ 1 56.0131 0.59
57.0447 C2H5N2+ 1 57.0447 -0.37
63.0228 C5H3+ 1 63.0229 -1.43
65.0385 C5H5+ 1 65.0386 -0.89
66.0212 C3H2N2+ 1 66.0212 -0.51
68.013 C3H2NO+ 2 68.0131 -1.76
68.9971 C3HO2+ 2 68.9971 -0.71
69.9924 C2NO2+ 1 69.9924 0.17
70.0288 C3H4NO+ 2 70.0287 0.38
71.0603 C3H7N2+ 1 71.0604 -0.69
71.9902 C2H2NS+ 1 71.9902 -0.57
72.0443 C3H6NO+ 2 72.0444 -1.27
74.0059 C2H4NS+ 1 74.0059 0.21
74.9898 C2H3OS+ 1 74.9899 -0.83
75.0229 C6H3+ 1 75.0229 -0.55
77.0385 C6H5+ 1 77.0386 -0.98
79.029 C4H3N2+ 1 79.0291 -0.4
80.0368 C4H4N2+ 1 80.0369 -1.75
81.0334 C5H5O+ 2 81.0335 -0.52
81.0447 C4H5N2+ 1 81.0447 -0.46
82.0287 C4H4NO+ 2 82.0287 0.06
83.024 C3H3N2O+ 1 83.024 -0.41
85.9695 C2NOS+ 1 85.9695 -0.15
86.9994 C4H4Cl+ 1 86.9996 -2.21
88.0215 C3H6NS+ 1 88.0215 -1.07
89.0387 C7H5+ 1 89.0386 0.89
90.0338 C6H4N+ 2 90.0338 0
91.0542 C7H7+ 1 91.0542 0
92.0258 C6H4O+ 2 92.0257 0.94
93.0083 C4HN2O+ 1 93.0083 0.03
94.0162 C4H2N2O+ 1 94.0162 -0.11
94.9948 C5H3S+ 1 94.995 -2.01
95.0491 C6H7O+ 2 95.0491 -0.06
98.9841 CH4ClO3+ 1 98.9843 -2.08
98.9995 C5H4Cl+ 2 98.9996 -0.74
100.0181 C7H2N+ 2 100.0182 -0.36
101.9974 C6NO+ 3 101.9974 -0.35
102.0465 C8H6+ 2 102.0464 0.59
104.0495 C7H6N+ 2 104.0495 -0.12
105.0447 C6H5N2+ 2 105.0447 -0.27
105.0698 C8H9+ 1 105.0699 -1.12
107.0239 C5H3N2O+ 1 107.024 -0.61
108.0028 C6H4S+ 1 108.0028 0.21
108.0446 C6H6NO+ 3 108.0444 1.95
109.0398 C5H5N2O+ 1 109.0396 1.16
109.9695 C4NOS+ 2 109.9695 0.18
110.9997 C6H4Cl+ 3 110.9996 0.64
113.015 C6H6Cl+ 3 113.0153 -2.06
114.0338 C8H4N+ 2 114.0338 -0.31
115.0545 C9H7+ 2 115.0542 2.03
116.0494 C8H6N+ 2 116.0495 -0.36
117.0573 C8H7N+ 1 117.0573 -0.39
119.0365 C7H5NO+ 3 119.0366 -0.75
119.0491 C8H7O+ 3 119.0491 -0.46
120.0444 C7H6NO+ 3 120.0444 0.43
122.9996 C7H4Cl+ 3 122.9996 -0.28
123.9948 C6H3ClN+ 4 123.9949 -0.1
124.0182 C9H2N+ 3 124.0182 -0.16
125.0026 C6H4ClN+ 4 125.0027 -0.31
125.0153 C7H6Cl+ 3 125.0153 0.46
125.0347 C5H5N2O2+ 2 125.0346 0.78
125.9867 C6H3ClO+ 3 125.9867 0
127.0417 C9H5N+ 2 127.0417 0.53
127.05 C5H7N2O2+ 1 127.0502 -1.45
128.0494 C9H6N+ 2 128.0495 -0.64
129.0101 C6H6ClO+ 4 129.0102 -0.51
129.0447 C8H5N2+ 3 129.0447 -0.23
129.0573 C9H7N+ 1 129.0573 -0.37
129.9638 C5H3ClS+ 1 129.9639 -0.68
130.0402 CH10N2O3S+ 4 130.0407 -3.86
130.0649 C9H8N+ 1 130.0651 -1.4
132.0446 C8H6NO+ 3 132.0444 1.27
132.998 C7H3NS+ 1 132.9981 -0.17
133.0521 C8H7NO+ 2 133.0522 -1.01
137.0027 C7H4ClN+ 4 137.0027 0.3
137.0156 C8H6Cl+ 4 137.0153 2.18
138.0105 C7H5ClN+ 4 138.0105 0.32
138.9951 C7H4ClO+ 3 138.9945 4.11
139.0057 C6H4ClN2+ 4 139.0058 -0.3
139.0502 C6H7N2O2+ 2 139.0502 -0.1
140.0496 C10H6N+ 2 140.0495 1.18
141.0209 C9H3NO+ 4 141.0209 -0.05
141.9639 C6H3ClS+ 1 141.9639 0.04
141.9958 C5H4NO2S+ 2 141.9957 0.47
142.0289 C9H4NO+ 3 142.0287 0.94
142.9716 C6H4ClS+ 1 142.9717 -0.48
144.0445 C9H6NO+ 3 144.0444 0.43
145.0522 C9H7NO+ 3 145.0522 -0.19
146.006 C8H4NS+ 1 146.0059 0.6
146.0603 C9H8NO+ 2 146.06 1.51
147.9948 C8H3ClN+ 4 147.9949 -0.36
149.0025 C8H4ClN+ 4 149.0027 -0.95
150.0105 C8H5ClN+ 4 150.0105 0.09
151.0183 C8H6ClN+ 4 151.0183 0.11
152.026 C8H7ClN+ 3 152.0262 -0.78
152.037 C10H4N2+ 3 152.0369 0.7
153.9815 C7H3ClO2+ 2 153.9816 -0.74
154.0054 C7H5ClNO+ 4 154.0054 -0.08
154.9715 C7H4ClS+ 1 154.9717 -1.13
155.0237 C9H3N2O+ 5 155.024 -2.15
156.0212 C7H7ClNO+ 3 156.0211 0.54
156.0446 C10H6NO+ 3 156.0444 1.38
157.0528 C7H10ClN2+ 2 157.0527 0.91
157.0606 C6H9N2O3+ 1 157.0608 -0.8
159.9947 C9H3ClN+ 4 159.9949 -0.8
161.0027 C9H4ClN+ 4 161.0027 0.08
161.0471 C9H7NO2+ 3 161.0471 -0.03
161.9982 C5H6O4S+ 4 161.9981 0.46
162.0104 C9H5ClN+ 4 162.0105 -0.47
163.006 C5H7O4S+ 4 163.006 0.29
163.9897 C8H3ClNO+ 4 163.9898 -0.19
164.0263 C9H7ClN+ 3 164.0262 0.78
164.9975 C8H4ClNO+ 4 164.9976 -0.26
165.0212 C8H6ClN2+ 4 165.0214 -0.94
166.0054 C8H5ClNO+ 4 166.0054 -0.24
167.9671 C7H3ClNS+ 2 167.9669 1.28
168.021 C8H7ClNO+ 3 168.0211 -0.38
168.975 C7H4ClNS+ 2 168.9747 1.29
169.005 C8H6ClO2+ 4 169.0051 -0.78
169.9587 C7H3ClOS+ 1 169.9588 -0.19
169.9825 C7H5ClNS+ 2 169.9826 -0.31
170.9663 C7H4ClOS+ 1 170.9666 -1.42
171.001 C9H3N2S+ 5 171.0011 -1.12
171.0083 C7H6ClNO2+ 3 171.0082 0.98
171.9922 C7H5ClO3+ 4 171.9922 -0.04
175.0058 C9H4ClN2+ 4 175.0058 0.49
175.9898 C9H3ClNO+ 4 175.9898 -0.07
176.9975 C9H4ClNO+ 5 176.9976 -0.39
178.0054 C9H5ClNO+ 4 178.0054 -0.03
179.0005 C8H4ClN2O+ 4 179.0007 -0.77
179.0353 C6H10ClNO3+ 5 179.0344 5.12
179.9668 C8H3ClNS+ 3 179.9669 -0.81
179.9846 C8H3ClNO2+ 2 179.9847 -0.54
180.021 C9H7ClNO+ 4 180.0211 -0.5
183.0008 C10H3N2S+ 5 183.0011 -1.76
183.0088 C8H6ClNO2+ 4 183.0082 3.44
184.0089 C10H4N2S+ 5 184.009 -0.49
184.9698 C7H4ClNOS+ 2 184.9697 0.75
185.9776 C7H5ClNOS+ 3 185.9775 0.52
187.0061 C7H7O4S+ 5 187.006 0.72
187.9897 C10H3ClNO+ 5 187.9898 -0.26
188.0007 C12N2O+ 5 188.0005 1.18
189.0216 C7H9O4S+ 5 189.0216 0.11
191.967 C9H3ClNS+ 3 191.9669 0.34
192.0211 C10H7ClNO+ 5 192.0211 0.32
192.9748 C9H4ClNS+ 3 192.9747 0.45
193.0166 C9H6ClN2O+ 4 193.0163 1.3
193.9701 C8H3ClN2S+ 3 193.97 0.41
194.978 C8H4ClN2S+ 3 194.9778 0.66
195.9617 C8H3ClNOS+ 3 195.9618 -0.61
196.0161 C9H7ClNO2+ 3 196.016 0.38
198.9851 C8H6ClNOS+ 3 198.9853 -1.06
199.9935 C8H7ClNOS+ 2 199.9931 1.72
201.0114 C10H5N2OS+ 5 201.0117 -1.32
201.9936 C4H9ClNO4S+ 5 201.9935 0.53
203.9847 C10H3ClNO2+ 3 203.9847 0.03
206.0004 C10H5ClNO2+ 3 206.0003 0.3
206.9777 C9H4ClN2S+ 4 206.9778 -0.78
208.9936 C9H6ClN2S+ 3 208.9935 0.66
209.9775 C9H5ClNOS+ 3 209.9775 -0.01
210.0313 C13H6O3+ 2 210.0311 0.54
218.9777 C10H4ClN2S+ 5 218.9778 -0.53
220.0159 C11H7ClNO2+ 2 220.016 -0.22
220.9932 C10H6ClN2S+ 5 220.9935 -1.09
224.0108 C10H7ClNO3+ 4 224.0109 -0.49
236.0109 C11H7ClNO3+ 3 236.0109 -0.2
236.9884 C10H6ClN2OS+ 4 236.9884 0.08
238.0264 C11H9ClNO3+ 2 238.0265 -0.79
261.9597 C11H3ClN2O2S+ 1 261.9598 -0.62
278.9622 C11H4ClN2O3S+ 1 278.9626 -1.3
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
53.0022 18312.7 27
53.0386 10209.6 15
54.0338 21044.6 31
55.0179 9424.9 14
55.0291 8163.2 12
56.0131 19160 28
57.0447 7491.4 11
63.0228 23001.8 34
65.0385 11861.4 17
66.0212 5762.7 8
68.013 5014.9 7
68.9971 197431.9 298
69.9924 4680.1 7
70.0288 3325.7 5
71.0603 169375.3 255
71.9902 26212.5 39
72.0443 10534.8 15
74.0059 6256.3 9
74.9898 9105.5 13
75.0229 59686.5 90
77.0385 11883.5 17
79.029 7809.5 11
80.0368 7977.4 12
81.0334 6803.7 10
81.0447 50476.6 76
82.0287 53965.9 81
83.024 502399.9 758
85.9695 101850.6 153
86.9994 5473.2 8
88.0215 4638.2 7
89.0387 15196.1 22
90.0338 11341.5 17
91.0542 26995.6 40
92.0258 26187.4 39
93.0083 330121.5 498
94.0162 7584.2 11
94.9948 5196.6 7
95.0491 35804.4 54
98.9841 17988.9 27
98.9995 9761.6 14
100.0181 16192.3 24
101.9974 18807.8 28
102.0465 20447.6 30
104.0495 3905.1 5
105.0447 12528.6 18
105.0698 5479.6 8
107.0239 15597 23
108.0028 7500.3 11
108.0446 3498.6 5
109.0398 30942.1 46
109.9695 10030.2 15
110.9997 13844.6 20
113.015 3831.1 5
114.0338 56156.2 84
115.0545 7809.6 11
116.0494 8301.5 12
117.0573 53254.9 80
119.0365 2287.7 3
119.0491 8106.3 12
120.0444 6782.7 10
122.9996 317501.7 479
123.9948 82735.8 124
124.0182 45996.7 69
125.0026 3726.3 5
125.0153 26821.4 40
125.0347 8566.9 12
125.9867 325673.2 491
127.0417 20636.1 31
127.05 14370.8 21
128.0494 51653.6 78
129.0101 21366.4 32
129.0447 20307.9 30
129.0573 32465.6 49
129.9638 4077 6
130.0402 4540 6
130.0649 3903.2 5
132.0446 6809.8 10
132.998 28751.2 43
133.0521 6447.8 9
137.0027 7728.3 11
137.0156 2887.2 4
138.0105 30206.1 45
138.9951 10991.2 16
139.0057 41944.5 63
139.0502 111157.2 167
140.0496 3840.3 5
141.0209 85520.1 129
141.9639 42798.7 64
141.9958 13666.7 20
142.0289 23736.8 35
142.9716 6571.6 9
144.0445 6358.3 9
145.0522 3952 5
146.006 8426.8 12
146.0603 13252 20
147.9948 661301.2 999
149.0025 17085.4 25
150.0105 42500.4 64
151.0183 10046.2 15
152.026 7324.4 11
152.037 8520.3 12
153.9815 15332.2 23
154.0054 10037.1 15
154.9715 9965.6 15
155.0237 4484.2 6
156.0212 11982.4 18
156.0446 3420.9 5
157.0528 3632.6 5
157.0606 17922.8 27
159.9947 24027.6 36
161.0027 8426.3 12
161.0471 4382 6
161.9982 13297.2 20
162.0104 33089.8 49
163.006 13927.8 21
163.9897 69965.2 105
164.0263 19269.2 29
164.9975 8549.6 12
165.0212 4978.6 7
166.0054 43309.7 65
167.9671 7843.3 11
168.021 20270.7 30
168.975 7046.4 10
169.005 8688.7 13
169.9587 75331 113
169.9825 11267.8 17
170.9663 5627.8 8
171.001 53939.5 81
171.0083 3532.3 5
171.9922 29253.5 44
175.0058 54385.7 82
175.9898 163255.8 246
176.9975 26614 40
178.0054 98813.7 149
179.0005 7749.7 11
179.0353 2987.5 4
179.9668 24080.7 36
179.9846 78012.5 117
180.021 24471.5 36
183.0008 6307 9
183.0088 4928.5 7
184.0089 30679.2 46
184.9698 45162.9 68
185.9776 10235 15
187.0061 13612.9 20
187.9897 152862.2 230
188.0007 46228.4 69
189.0216 4103.9 6
191.967 11831.2 17
192.0211 5490.9 8
192.9748 3864.9 5
193.0166 11803.5 17
193.9701 50259.8 75
194.978 17588.9 26
195.9617 26320.5 39
196.0161 24905.8 37
198.9851 2649.2 4
199.9935 5303.4 8
201.0114 3829.9 5
201.9936 2925.8 4
203.9847 508888 768
206.0004 57229.4 86
206.9777 2834.6 4
208.9936 8102.7 12
209.9775 3372.6 5
210.0313 5216.6 7
218.9777 18092.9 27
220.0159 17639.3 26
220.9932 7351.7 11
224.0108 8501 12
236.0109 32157.9 48
236.9884 9361.1 14
238.0264 4193.3 6
261.9597 2889.6 4
278.9622 9672.7 14
//
