ACCESSION: MSBNK-LCSB-LU066005
RECORD_TITLE: FR140423; 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 660
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8469
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: FR140423
CH$NAME: 3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-(methylsulfinyl)phenyl)pyrazole
CH$NAME: 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfinylphenyl)pyrazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H16F2N2O2S
CH$EXACT_MASS: 362.0901
CH$SMILES: COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)S(C)=O)C(F)F
CH$IUPAC: InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3
CH$LINK: CAS
151506-44-4
CH$LINK: PUBCHEM
CID:132932
CH$LINK: INCHIKEY
JJAPPCJXQFKMJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
117317
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 16.264 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 363.0973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4183957.96875
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: splash10-0f7t-0691000000-a15b4751c5709490be85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.82
53.0387 C4H5+ 1 53.0386 1.59
65.0386 C5H5+ 1 65.0386 0.57
76.0308 C6H4+ 2 76.0308 0.19
78.0464 C6H6+ 2 78.0464 0.61
79.0543 C6H7+ 2 79.0542 0.57
81.0334 C5H5O+ 1 81.0335 -1.01
89.0386 C7H5+ 2 89.0386 0.49
91.0543 C7H7+ 2 91.0542 0.77
92.0257 C6H4O+ 2 92.0257 0.63
94.0413 C6H6O+ 2 94.0413 -0.56
95.0492 C6H7O+ 2 95.0491 0.75
96.003 C5H4S+ 3 96.0028 1.62
96.0445 C5H6NO+ 2 96.0444 1.03
97.0106 C5H5S+ 3 97.0106 -0.97
102.0464 C8H6+ 3 102.0464 0.26
103.0418 C7H5N+ 2 103.0417 1.28
103.0543 C8H7+ 3 103.0542 0.66
104.0494 C7H6N+ 2 104.0495 -0.31
105.0336 C7H5O+ 2 105.0335 1.16
105.0449 C6H5N2+ 2 105.0447 1.21
108.0567 C7H8O+ 2 108.057 -2.64
116.0494 C8H6N+ 2 116.0495 -0.35
117.0574 C8H7N+ 2 117.0573 0.67
118.0652 C8H8N+ 2 118.0651 0.63
119.0493 C8H7O+ 2 119.0491 1.41
121.0107 C7H5S+ 3 121.0106 0.24
122.0185 C7H6S+ 3 122.0185 0.59
122.06 C7H8NO+ 2 122.06 -0.19
125.0599 C7H9O2+ 1 125.0597 1.3
127.0355 C7H5F2+ 1 127.0354 1.11
127.0407 C9H5N+ 1 127.0417 -7.32
128.0497 C9H6N+ 2 128.0495 1.52
130.0653 C9H8N+ 2 130.0651 1.19
131.0367 C8H5NO+ 2 131.0366 1.26
132.0444 C8H6NO+ 2 132.0444 0.12
133.0107 C8H5S+ 3 133.0106 0.28
133.0448 C9H6F+ 4 133.0448 -0.13
133.052 C8H7NO+ 2 133.0522 -1.69
134.0357 C8H6O2+ 1 134.0362 -4.01
134.0406 C8H5FN+ 3 134.0401 4.01
134.06 C8H8NO+ 2 134.06 -0.52
135.0262 C8H7S+ 3 135.0263 -0.36
135.0479 C8H6FN+ 3 135.0479 0.16
135.0541 C7H7N2O+ 2 135.0553 -8.72
135.0552 C7H7N2O+ 2 135.0553 -0.7
136.0432 C7H5FN2+ 3 136.0431 0.65
146.06 C9H8NO+ 2 146.06 0.04
147.0139 C8H5NS+ 4 147.0137 1.35
147.0479 C9H6FN+ 3 147.0479 -0.06
147.0679 C9H9NO+ 2 147.0679 0.06
148.0559 C9H7FN+ 3 148.0557 0.99
148.063 C8H8N2O+ 2 148.0631 -0.62
149.0052 C8H5OS+ 4 149.0056 -2.18
149.0292 C8H7NS+ 4 149.0294 -1.3
149.0713 C8H9N2O+ 2 149.0709 2.27
150.0134 C8H6OS+ 3 150.0134 0.3
151.0088 C7H5NOS+ 3 151.0086 1.04
151.0555 C9H8FO+ 5 151.0554 1.17
152.0507 C8H7FNO+ 4 152.0506 0.8
152.0619 C12H8+ 3 152.0621 -1.24
153.0386 C8H5F2N+ 3 153.0385 0.9
153.0696 C12H9+ 3 153.0699 -1.5
154.0463 C8H6F2N+ 3 154.0463 0.02
154.0662 C8H9FNO+ 4 154.0663 -0.16
155.0303 C8H5F2O+ 4 155.0303 -0.21
155.0538 C5H12FO2S+ 3 155.0537 1.19
157.0462 C8H7F2O+ 4 157.0459 1.78
158.0603 C10H8NO+ 2 158.06 1.33
159.0554 C9H7N2O+ 2 159.0553 0.88
162.0372 C9H8NS+ 5 162.0372 -0.29
163.0428 C9H6FNO+ 4 163.0428 -0.17
164.0164 C8H6NOS+ 4 164.0165 -0.1
164.0378 C8H5FN2O+ 3 164.038 -1.44
164.0507 C9H7FNO+ 4 164.0506 0.41
165.0701 C13H9+ 4 165.0699 1.23
166.0464 C9H6F2N+ 3 166.0463 0.7
166.0653 C12H8N+ 3 166.0651 1.17
167.0547 C9H7F2N+ 3 167.0541 3.46
167.0731 C12H9N+ 3 167.073 0.63
170.0537 C9H8F2O+ 4 170.0538 -0.47
176.0707 C10H10NO2+ 1 176.0706 0.67
177.0587 C10H8FNO+ 4 177.0584 1.27
178.0464 C10H6F2N+ 3 178.0463 0.92
178.0663 C10H9FNO+ 4 178.0663 -0.09
179.0617 C9H8FN2O+ 4 179.0615 1.22
179.0729 C13H9N+ 3 179.073 -0.34
180.0808 C13H10N+ 3 180.0808 0.1
181.0649 C13H9O+ 2 181.0648 0.57
182.0412 C9H6F2NO+ 4 182.0412 -0.16
183.0366 C8H5F2N2O+ 4 183.0364 1.04
184.0441 C8H6F2N2O+ 4 184.0443 -0.69
184.0756 C12H10NO+ 2 184.0757 -0.45
189.07 C15H9+ 4 189.0699 0.8
190.0649 C14H8N+ 4 190.0651 -1.41
191.0729 C14H9N+ 4 191.073 -0.35
192.0807 C14H10N+ 4 192.0808 -0.64
193.0889 C14H11N+ 3 193.0886 1.44
194.0966 C14H12N+ 3 194.0964 0.83
195.0683 C13H9NO+ 2 195.0679 2.14
196.057 C10H8F2NO+ 4 196.0568 0.75
197.0648 C10H9F2NO+ 4 197.0647 0.69
198.0599 C9H8F2N2O+ 4 198.0599 -0.12
199.0678 C9H9F2N2O+ 4 199.0677 0.29
204.081 C15H10N+ 3 204.0808 1.1
205.076 C14H9N2+ 4 205.076 -0.06
206.0839 C14H10N2+ 4 206.0838 0.34
207.0682 C14H9NO+ 3 207.0679 1.79
208.0645 C10H9FN2O2+ 3 208.0643 1.02
208.0758 C14H10NO+ 3 208.0757 0.49
210.0183 C10H6F2NS+ 2 210.0184 -0.02
210.0712 C14H9FN+ 3 210.0714 -0.71
210.0918 C14H12NO+ 3 210.0913 2.36
212.0709 C13H10NO2+ 2 212.0706 1.49
215.0608 C15H7N2+ 4 215.0604 1.76
216.0683 C15H8N2+ 4 216.0682 0.58
217.0762 C15H9N2+ 5 217.076 0.61
218.0601 C15H8NO+ 3 218.06 0.31
218.0843 C15H10N2+ 4 218.0838 2.1
221.084 C15H11NO+ 3 221.0835 2.11
222.0377 C14H8NS+ 5 222.0372 2.15
222.0553 C11H12NO2S+ 3 222.0583 -13.7
222.0587 C11H12NO2S+ 3 222.0583 1.62
222.0712 C15H9FN+ 3 222.0714 -0.7
222.0907 C15H12NO+ 3 222.0913 -3.09
223.0666 C14H8FN2+ 3 223.0666 -0.18
223.099 C15H13NO+ 3 223.0992 -0.86
224.034 C11H8F2NS+ 2 224.034 0.21
224.0716 C11H14NO2S+ 3 224.074 -10.67
227.0401 C13H9NOS+ 4 227.0399 0.66
228.0481 C13H10NOS+ 4 228.0478 1.56
229.0764 C16H9N2+ 5 229.076 1.68
230.0842 C16H10N2+ 5 230.0838 1.63
231.0918 C16H11N2+ 5 231.0917 0.4
233.0711 C15H9N2O+ 4 233.0709 0.81
234.0789 C15H10N2O+ 4 234.0788 0.5
235.0671 C15H8FN2+ 4 235.0666 1.94
236.0746 C15H9FN2+ 4 236.0744 0.6
237.0481 C14H9N2S+ 7 237.0481 -0.18
237.0823 C15H10FN2+ 4 237.0823 0.37
238.0861 C15H12NO2+ 3 238.0863 -0.54
239.04 C14H9NOS+ 5 239.0399 0.41
239.0619 C14H8FN2O+ 5 239.0615 1.6
240.0482 C14H10NOS+ 4 240.0478 1.89
240.0651 C12H12F2NS+ 4 240.0653 -0.95
241.0727 C12H13F2NS+ 4 241.0731 -1.8
242.0648 C14H8F2N2+ 5 242.065 -0.88
243.0729 C14H9F2N2+ 4 243.0728 0.27
244.0809 C14H10F2N2+ 4 244.0807 0.92
245.0711 C16H9N2O+ 4 245.0709 0.73
246.0791 C16H10N2O+ 4 246.0788 1.31
247.0662 C13H13NO2S+ 4 247.0662 0.36
247.0869 C16H11N2O+ 4 247.0866 1.2
248.0401 C15H8N2S+ 7 248.0403 -0.61
248.0745 C16H9FN2+ 4 248.0744 0.28
248.0944 C16H12N2O+ 4 248.0944 -0.01
249.0491 C12H10FN2OS+ 6 249.0492 -0.39
249.0827 C16H10FN2+ 4 249.0823 1.72
249.1026 C16H13N2O+ 4 249.1022 1.3
250.0903 C16H11FN2+ 4 250.0901 1.06
251.0632 C12H9F2N2O2+ 7 251.0627 2.15
251.0981 C16H12FN2+ 4 251.0979 0.89
252.0705 C12H10F2N2O2+ 6 252.0705 -0.14
253.0772 C15H10FN2O+ 5 253.0772 -0.06
254.051 C14H10N2OS+ 5 254.0508 0.47
254.0638 C15H12NOS+ 5 254.0634 1.42
255.0369 C14H5F2N2O+ 5 255.0364 1.62
255.0731 C15H9F2N2+ 4 255.0728 0.99
255.0896 C13H15F2NS+ 3 255.0888 3.32
256.0432 C17H5FN2+ 4 256.0431 0.32
256.0806 C15H10F2N2+ 5 256.0807 -0.12
257.0884 C15H11F2N2+ 5 257.0885 -0.16
259.0866 C17H11N2O+ 4 259.0866 -0.02
263.062 C16H8FN2O+ 4 263.0615 1.94
264.0693 C16H9FN2O+ 4 264.0693 -0.07
265.0433 C15H9N2OS+ 5 265.043 1.07
265.0599 C13H11F2N2S+ 3 265.0606 -2.36
265.0771 C16H10FN2O+ 4 265.0772 -0.11
266.052 C12H11FN2O2S+ 5 266.052 0.17
266.0682 C13H12F2N2S+ 3 266.0684 -0.55
266.0852 C16H11FN2O+ 4 266.085 0.65
267.0731 C16H9F2N2+ 4 267.0728 1.06
268.0466 C15H9FN2S+ 5 268.0465 0.48
268.0804 C13H15FNO2S+ 5 268.0802 0.54
269.0881 C13H16FNO2S+ 5 269.088 0.28
270.0591 C18H7FN2+ 4 270.0588 1.36
270.0966 C16H12F2N2+ 4 270.0963 1.16
271.0678 C15H9F2N2O+ 5 271.0677 0.14
271.1041 C16H13F2N2+ 4 271.1041 -0.11
272.0752 C15H10F2N2O+ 5 272.0756 -1.35
273.0838 C15H11F2N2O+ 5 273.0834 1.41
275.0452 C14H9F2N2S+ 3 275.0449 1.01
278.0852 C17H11FN2O+ 4 278.085 0.62
279.0585 C16H11N2OS+ 4 279.0587 -0.7
279.0929 C17H12FN2O+ 5 279.0928 0.47
280.0667 C16H12N2OS+ 4 280.0665 0.79
280.0847 C14H14F2N2S+ 2 280.084 2.23
280.0997 C17H13FN2O+ 4 280.1006 -3.27
281.0379 C15H9N2O2S+ 3 281.0379 -0.09
281.0727 C16H10FN2O2+ 3 281.0721 2.27
282.0457 C15H10N2O2S+ 3 282.0457 -0.34
282.0623 C16H11FN2S+ 4 282.0621 0.7
282.08 C16H11FN2O2+ 4 282.0799 0.5
283.0695 C16H12FN2S+ 4 283.07 -1.81
284.0419 C15H9FN2OS+ 5 284.0414 1.62
284.0754 C16H10F2N2O+ 4 284.0756 -0.55
285.0494 C15H10FN2OS+ 5 285.0492 0.62
285.0831 C16H11F2N2O+ 4 285.0834 -0.91
286.0913 C16H12F2N2O+ 4 286.0912 0.44
287.0451 C15H9F2N2S+ 3 287.0449 0.53
288.0527 C15H10F2N2S+ 3 288.0527 -0.04
291.0589 C17H11N2OS+ 3 291.0587 0.89
292.0839 C15H14F2N2S+ 3 292.084 -0.6
293.0382 C16H9N2O2S+ 2 293.0379 0.84
294.0825 C17H14N2OS+ 3 294.0821 1.18
295.0338 C16H8FN2OS+ 3 295.0336 0.65
295.0897 C17H15N2OS+ 3 295.09 -0.72
296.0418 C16H9FN2OS+ 3 296.0414 1.33
296.061 C16H12N2O2S+ 2 296.0614 -1.34
297.0495 C16H10FN2OS+ 3 297.0492 0.78
297.0686 C16H13N2O2S+ 2 297.0692 -1.99
298.0913 C17H12F2N2O+ 4 298.0912 0.2
299.0451 C16H9F2N2S+ 2 299.0449 0.59
299.099 C17H13F2N2O+ 4 299.099 -0.25
300.0532 C16H10F2N2S+ 2 300.0527 1.67
300.1067 C17H14F2N2O+ 2 300.1069 -0.59
301.0619 C16H11F2N2S+ 1 301.0606 4.57
302.07 C16H12F2N2S+ 1 302.0684 5.22
302.0866 C16H12F2N2O2+ 3 302.0861 1.6
303.0762 C16H13F2N2S+ 2 303.0762 0.04
305.0556 C15H11F2N2OS+ 3 305.0555 0.49
308.0639 C17H12N2O2S+ 2 308.0614 8.09
309.0482 C17H10FN2OS+ 3 309.0492 -3.34
310.0572 C17H11FN2OS+ 3 310.0571 0.28
311.0649 C17H12FN2OS+ 3 311.0649 0.15
311.1193 C18H16FN2O2+ 1 311.119 0.72
312.0356 C16H9FN2O2S+ 1 312.0363 -2.21
312.0906 C17H16N2O2S+ 2 312.0927 -6.63
313.0445 C16H10FN2O2S+ 1 313.0442 0.98
314.0681 C17H12F2N2S+ 2 314.0684 -0.74
315.0398 C16H9F2N2OS+ 1 315.0398 -0.07
316.0476 C16H10F2N2OS+ 1 316.0476 -0.01
317.0741 C16H14FN2O2S+ 1 317.0755 -4.17
325.0806 C18H14FN2OS+ 3 325.0805 0.04
327.0597 C17H12FN2O2S+ 1 327.0598 -0.19
328.0685 C17H13FN2O2S+ 1 328.0676 2.66
329.0555 C17H11F2N2OS+ 1 329.0555 0.02
330.0635 C17H12F2N2OS+ 1 330.0633 0.54
331.0715 C17H13F2N2OS+ 1 331.0711 1.15
332.0431 C16H10F2N2O2S+ 1 332.0426 1.51
332.0967 C17H17FN2O2S+ 1 332.0989 -6.69
333.0511 C16H11F2N2O2S+ 1 333.0504 2.02
345.0874 C18H15F2N2OS+ 1 345.0868 1.89
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
51.023 2957.2 13
53.0387 9205.5 42
65.0386 5657.5 25
76.0308 5577.9 25
78.0464 19979.5 91
79.0543 9489.9 43
81.0334 3672.8 16
89.0386 10145.5 46
91.0543 13765.7 62
92.0257 4221 19
94.0413 2707.3 12
95.0492 28392.7 129
96.003 3924.8 17
96.0445 5569.2 25
97.0106 3931 17
102.0464 218483.9 999
103.0418 8969.7 41
103.0543 8415 38
104.0494 35739.6 163
105.0336 5838 26
105.0449 8894.2 40
108.0567 10720.4 49
116.0494 14755.2 67
117.0574 8240 37
118.0652 2776.9 12
119.0493 23978.9 109
121.0107 19453.5 88
122.0185 7090.4 32
122.06 19470.9 89
125.0599 7488.1 34
127.0355 17361.3 79
127.0407 3312.7 15
128.0497 6369.9 29
130.0653 6443.3 29
131.0367 4599.7 21
132.0444 156605.9 716
133.0107 14836.9 67
133.0448 3870.5 17
133.052 3155.3 14
134.0357 64824.4 296
134.0406 13637.8 62
134.06 12246.5 55
135.0262 3256.9 14
135.0479 31139.8 142
135.0541 3891.3 17
135.0552 3504.9 16
136.0432 2280 10
146.06 133980.7 612
147.0139 10226.5 46
147.0479 24384.5 111
147.0679 88656 405
148.0559 12033.3 55
148.063 5807 26
149.0052 2685 12
149.0292 11009.4 50
149.0713 6590.8 30
150.0134 76992.4 352
151.0088 9665.2 44
151.0555 5403.6 24
152.0507 5210.8 23
152.0619 5298.6 24
153.0386 3142.3 14
153.0696 11672.8 53
154.0463 31748.7 145
154.0662 9140.8 41
155.0303 15024.1 68
155.0538 4712.6 21
157.0462 8740.6 39
158.0603 7332 33
159.0554 4362.3 19
162.0372 39395.5 180
163.0428 27559.3 126
164.0164 10124.6 46
164.0378 3913.5 17
164.0507 5287.5 24
165.0701 9751 44
166.0464 15375.1 70
166.0653 3591.9 16
167.0547 7451.4 34
167.0731 2647.2 12
170.0537 7081.8 32
176.0707 4106 18
177.0587 9490.8 43
178.0464 25577.2 116
178.0663 30143.7 137
179.0617 76765.2 351
179.0729 15372.4 70
180.0808 161161.2 736
181.0649 29636.5 135
182.0412 34428.2 157
183.0366 7142.4 32
184.0441 23007.2 105
184.0756 4036.2 18
189.07 3974.7 18
190.0649 20107.8 91
191.0729 19453.6 88
192.0807 40636.9 185
193.0889 9077.5 41
194.0966 6772 30
195.0683 3745.9 17
196.057 6543.4 29
197.0648 7730.8 35
198.0599 4063.4 18
199.0678 100814.2 460
204.081 10268.9 46
205.076 41708.1 190
206.0839 75765.8 346
207.0682 33419.9 152
208.0645 6085.1 27
208.0758 112168.3 512
210.0183 2307.5 10
210.0712 16788.9 76
210.0918 2972 13
212.0709 8212.7 37
215.0608 2968.3 13
216.0683 25835.9 118
217.0762 48344.6 221
218.0601 3623.3 16
218.0843 10045 45
221.084 8358.9 38
222.0377 2579.7 11
222.0553 2213.9 10
222.0587 3006.4 13
222.0712 24985.4 114
222.0907 16303.4 74
223.0666 6283.7 28
223.099 35157.4 160
224.034 19409.2 88
224.0716 14789.9 67
227.0401 16712.6 76
228.0481 25913 118
229.0764 27441.5 125
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//
