ACCESSION: MSBNK-LCSB-LU040003
RECORD_TITLE: Pyrithiobac; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 9108
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9106
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 6689543.5625
MS$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$SPLASH: splash10-0a4i-1967000000-5c0a0c07d79133c91603
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 2 68.9971 -0.49
69.9922 C2NO2+ 1 69.9924 -2.33
71.0603 C3H7N2+ 1 71.0604 -0.69
71.9901 C2H2NS+ 1 71.9902 -1.41
72.0444 C3H6NO+ 2 72.0444 -0.11
74.9898 C2H3OS+ 1 74.9899 -1.55
82.0287 C4H4NO+ 2 82.0287 -0.41
83.0127 C4H3O2+ 2 83.0128 -0.47
83.0239 C3H3N2O+ 1 83.024 -0.6
85.9695 C2NOS+ 1 85.9695 -0.06
88.0216 C3H6NS+ 1 88.0215 0.23
91.0543 C7H7+ 1 91.0542 0.42
98.9842 CH4ClO3+ 1 98.9843 -1.77
107.024 C5H3N2O+ 1 107.024 -0.18
109.0398 C5H5N2O+ 1 109.0396 1.16
110.0236 C5H4NO2+ 2 110.0237 -0.64
115.0541 C9H7+ 2 115.0542 -1.42
117.0573 C8H7N+ 1 117.0573 0
122.9994 C7H4Cl+ 3 122.9996 -1.4
128.0495 C9H6N+ 2 128.0495 -0.04
129.0574 C9H7N+ 1 129.0573 0.93
132.0115 C4H6NO2S+ 2 132.0114 0.77
132.0808 C9H10N+ 1 132.0808 0.51
137.0154 C8H6Cl+ 5 137.0153 1.4
139.0502 C6H7N2O2+ 2 139.0502 -0.1
141.9959 C5H4NO2S+ 2 141.9957 1.33
146.06 C9H8NO+ 2 146.06 -0.58
150.0104 C8H5ClN+ 4 150.0105 -0.83
150.0913 C9H12NO+ 1 150.0913 -0.5
152.9514 C2H2ClN2O2S+ 1 152.952 -3.91
156.056 C3H12N2O3S+ 3 156.0563 -2.28
157.0529 C7H10ClN2+ 2 157.0527 1.2
157.0607 C6H9N2O3+ 1 157.0608 -0.12
162.0106 C9H5ClN+ 4 162.0105 0.57
164.0261 C9H7ClN+ 3 164.0262 -0.43
166.0056 C8H5ClNO+ 4 166.0054 1.05
167.9671 C7H3ClNS+ 2 167.9669 0.92
168.021 C8H7ClNO+ 3 168.0211 -0.57
169.0052 C8H6ClO2+ 4 169.0051 0.93
169.9586 C7H3ClOS+ 1 169.9588 -0.73
170.9665 C7H4ClOS+ 1 170.9666 -0.44
171.0017 C9H3N2S+ 3 171.0011 3.17
173.0291 C10H7NS+ 3 173.0294 -1.79
175.0056 C9H4ClN2+ 5 175.0058 -0.64
176.9975 C9H4ClNO+ 5 176.9976 -0.57
178.0054 C9H5ClNO+ 5 178.0054 -0.29
179.0008 C8H4ClN2O+ 3 179.0007 0.6
179.9846 C8H3ClNO2+ 2 179.9847 -0.2
180.021 C9H7ClNO+ 4 180.0211 -0.16
181.9828 C8H5ClNS+ 2 181.9826 1.08
184.9823 C8H6ClOS+ 2 184.9822 0.08
186.9278 C6ClO3S+ 1 186.9251 14.58
187.9897 C10H3ClNO+ 5 187.9898 -0.5
190.0054 C10H5ClNO+ 5 190.0054 0.03
190.0866 C11H12NO2+ 1 190.0863 1.66
191.0133 C10H6ClNO+ 6 191.0132 0.53
192.0211 C10H7ClNO+ 5 192.0211 0.16
193.0164 C9H6ClN2O+ 5 193.0163 0.2
193.9701 C8H3ClN2S+ 3 193.97 0.41
195.9619 C8H3ClNOS+ 3 195.9618 0.09
195.9984 C9H7ClNS+ 3 195.9982 1.06
196.0165 C9H7ClNO2+ 4 196.016 2.56
198.0017 C8H7ClN2S+ 2 198.0013 2.19
199.9931 C8H7ClNOS+ 3 199.9931 0.04
203.0006 C10H4ClN2O+ 5 203.0007 -0.1
203.9847 C10H3ClNO2+ 3 203.9847 0.03
206.0004 C10H5ClNO2+ 3 206.0003 0.3
207.962 C9H3ClNOS+ 3 207.9618 0.89
208.0165 C10H7ClNO2+ 4 208.016 2.7
208.9935 C9H6ClN2S+ 3 208.9935 0.01
209.9774 C9H5ClNOS+ 3 209.9775 -0.59
210.0316 C10H9ClNO2+ 3 210.0316 0.03
211.0268 C9H8ClN2O2+ 3 211.0269 -0.58
211.9568 C8H3ClNO2S+ 2 211.9568 0.01
215.0276 C11H7N2OS+ 5 215.0274 0.95
218.9777 C10H4ClN2S+ 5 218.9778 -0.59
219.0083 C11H7O3S+ 3 219.011 -12.3
219.0324 C11H8ClN2O+ 4 219.032 1.75
219.9619 C10H3ClNOS+ 3 219.9618 0.15
220.0156 C11H7ClNO2+ 2 220.016 -1.54
220.994 C10H6ClN2S+ 3 220.9935 2.29
222.0014 C10H7ClN2S+ 4 222.0013 0.31
223.9933 C10H7ClNOS+ 3 223.9931 0.59
224.0109 C10H7ClNO3+ 4 224.0109 -0.08
224.0459 C11H11ClNO2+ 1 224.0473 -6.11
226.9911 C11H3N2O2S+ 4 226.991 0.74
236.0107 C11H7ClNO3+ 3 236.0109 -0.65
236.9883 C10H6ClN2OS+ 4 236.9884 -0.5
246.9727 C11H4ClN2OS+ 2 246.9727 -0.08
248.9884 C11H6ClN2OS+ 2 248.9884 -0.04
249.9962 C11H7ClN2OS+ 2 249.9962 -0.14
250.0108 C11H7ClN2O3+ 2 250.014 -12.57
250.0136 C11H7ClN2O3+ 2 250.014 -1.53
250.0265 C12H9ClNO3+ 2 250.0265 -0.26
250.968 C10H4ClN2O2S+ 3 250.9677 1.5
251.9879 C11H7ClNO2S+ 1 251.9881 -0.74
252.9833 C10H6ClN2O2S+ 3 252.9833 -0.1
259.0173 C12H7N2O3S+ 2 259.0172 0.56
260.9514 C11H2ClN2O2S+ 1 260.952 -2.46
261.9598 C11H3ClN2O2S+ 1 261.9598 -0.04
264.9832 C11H6ClN2O2S+ 1 264.9833 -0.27
265.991 C11H7ClN2O2S+ 1 265.9911 -0.54
266.9997 C11H8ClN2O2S+ 1 266.999 2.63
267.9829 C11H7ClNO3S+ 1 267.983 -0.25
276.9832 C12H6ClN2O2S+ 1 276.9833 -0.38
277.038 C13H10ClN2O3+ 2 277.0374 1.91
278.9992 C12H8ClN2O2S+ 1 278.999 0.96
279.9706 C11H5ClN2O3S+ 1 279.9704 0.63
281.0144 C12H10ClN2O2S+ 1 281.0146 -0.64
292.9781 C12H6ClN2O3S+ 1 292.9782 -0.3
293.9856 C12H7ClN2O3S+ 1 293.986 -1.47
294.9944 C12H8ClN2O3S+ 1 294.9939 1.7
309.0095 C13H10ClN2O3S+ 1 309.0095 -0.15
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
68.9971 17453.5 7
69.9922 2657.1 1
71.0603 64021.2 28
71.9901 9713.7 4
72.0444 12873.9 5
74.9898 18621.9 8
82.0287 13838 6
83.0127 98866.4 43
83.0239 48995.6 21
85.9695 72338.5 31
88.0216 18626.2 8
91.0543 4740.9 2
98.9842 11783.6 5
107.024 70255.7 30
109.0398 8541.4 3
110.0236 4712.5 2
115.0541 2989.5 1
117.0573 2517.3 1
122.9994 4787.3 2
128.0495 30122.8 13
129.0574 9402.6 4
132.0115 6478.3 2
132.0808 19246.8 8
137.0154 5122.4 2
139.0502 1166722 511
141.9959 10536.9 4
146.06 20035.9 8
150.0104 3561.5 1
150.0913 6474.4 2
152.9514 2505.3 1
156.056 2439 1
157.0529 10233.8 4
157.0607 179380 78
162.0106 17070.1 7
164.0261 323452.8 141
166.0056 3438.3 1
167.9671 3616.1 1
168.021 3218.2 1
169.0052 8425.8 3
169.9586 65365.4 28
170.9665 13171.4 5
171.0017 3913.5 1
173.0291 5165.3 2
175.0056 5200.5 2
176.9975 27911.1 12
178.0054 152505.7 66
179.0008 7180.6 3
179.9846 59778.7 26
180.021 29094.6 12
181.9828 15646.4 6
184.9823 19882 8
186.9278 6586.5 2
187.9897 23045.8 10
190.0054 9811.2 4
190.0866 3808.7 1
191.0133 8706.1 3
192.0211 13640.4 5
193.0164 42868.2 18
193.9701 7067.3 3
195.9619 39318.2 17
195.9984 4465 1
196.0165 2383.8 1
198.0017 4739.8 2
199.9931 242288.6 106
203.0006 7360 3
203.9847 211855.7 92
206.0004 133970.7 58
207.962 5483 2
208.0165 4439.9 1
208.9935 326847 143
209.9774 2791.4 1
210.0316 21134.6 9
211.0268 21177.6 9
211.9568 2781.8 1
215.0276 7824.7 3
218.9777 30367.3 13
219.0083 5677.3 2
219.0324 2806.2 1
219.9619 25760.4 11
220.0156 6915.2 3
220.994 17583.3 7
222.0014 20684.7 9
223.9933 12616.8 5
224.0109 5540.1 2
224.0459 3313.6 1
226.9911 26046.2 11
236.0107 47693.2 20
236.9883 13693.5 5
246.9727 143827.2 62
248.9884 40841.4 17
249.9962 39681.2 17
250.0108 3027.6 1
250.0136 2799.2 1
250.0265 22278.6 9
250.968 8035.5 3
251.9879 29092.7 12
252.9833 26891.3 11
259.0173 6254.1 2
260.9514 2631.3 1
261.9598 24242.4 10
264.9832 8191.6 3
265.991 62349.8 27
266.9997 6760.3 2
267.9829 498394 218
276.9832 84322.8 36
277.038 10819.4 4
278.9992 16085.6 7
279.9706 21810.1 9
281.0144 60117.9 26
292.9781 21792.5 9
293.9856 11157.5 4
294.9944 3523.9 1
309.0095 2280828.2 999
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