ACCESSION: MSBNK-LCSB-LU066004
RECORD_TITLE: FR140423; 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 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 8485
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8483
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 4475380.8125
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: splash10-0f9t-0596000000-df798c9a50a6733116a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0463 C6H6+ 1 78.0464 -0.95
89.0384 C7H5+ 2 89.0386 -1.82
91.0543 C7H7+ 2 91.0542 0.69
92.0259 C6H4O+ 2 92.0257 2.78
95.0493 C6H7O+ 2 95.0491 1.63
102.0465 C8H6+ 3 102.0464 0.63
103.0545 C8H7+ 3 103.0542 2.59
104.0495 C7H6N+ 2 104.0495 0.13
105.0335 C7H5O+ 2 105.0335 0.44
108.0569 C7H8O+ 2 108.057 -0.38
119.0492 C8H7O+ 2 119.0491 0.71
121.0106 C7H5S+ 3 121.0106 -0.45
122.0185 C7H6S+ 3 122.0185 0.34
122.0601 C7H8NO+ 2 122.06 0.25
125.0597 C7H9O2+ 1 125.0597 0.08
127.0356 C7H5F2+ 1 127.0354 1.65
130.0652 C9H8N+ 2 130.0651 0.83
132.0445 C8H6NO+ 2 132.0444 1.05
134.0361 C8H6O2+ 1 134.0362 -1.16
134.0601 C8H8NO+ 2 134.06 0.28
135.048 C8H6FN+ 3 135.0479 0.73
146.0601 C9H8NO+ 2 146.06 0.57
147.0479 C9H6FN+ 3 147.0479 -0.06
147.0679 C9H9NO+ 2 147.0679 0.48
148.0557 C9H7FN+ 3 148.0557 0.17
148.0631 C8H8N2O+ 2 148.0631 -0.31
149.0058 C8H5OS+ 3 149.0056 1.51
149.0712 C8H9N2O+ 2 149.0709 1.55
150.0135 C8H6OS+ 3 150.0134 0.81
151.0088 C7H5NOS+ 3 151.0086 1.34
154.0463 C8H6F2N+ 3 154.0463 -0.07
155.0303 C8H5F2O+ 4 155.0303 0.08
155.0538 C5H12FO2S+ 3 155.0537 1.19
157.0461 C8H7F2O+ 4 157.0459 0.71
158.0603 C10H8NO+ 2 158.06 1.42
162.037 C9H8NS+ 4 162.0372 -1.51
163.043 C9H6FNO+ 4 163.0428 1.14
164.0163 C8H6NOS+ 4 164.0165 -0.94
166.0465 C9H6F2N+ 3 166.0463 1.16
167.0542 C9H7F2N+ 3 167.0541 0.81
170.054 C9H8F2O+ 4 170.0538 1.24
173.0708 C10H9N2O+ 2 173.0709 -0.55
176.0706 C10H10NO2+ 1 176.0706 0.24
177.0583 C10H8FNO+ 4 177.0584 -0.8
178.0464 C10H6F2N+ 3 178.0463 0.92
178.0664 C10H9FNO+ 4 178.0663 0.68
179.0616 C9H8FN2O+ 4 179.0615 0.54
180.081 C13H10N+ 3 180.0808 1.12
181.0649 C13H9O+ 2 181.0648 0.49
182.0413 C9H6F2NO+ 4 182.0412 0.68
183.0365 C8H5F2N2O+ 4 183.0364 0.13
184.0441 C8H6F2N2O+ 4 184.0443 -0.77
190.0655 C14H8N+ 3 190.0651 2.04
192.0805 C14H10N+ 4 192.0808 -1.27
193.0885 C14H11N+ 4 193.0886 -0.53
194.0966 C14H12N+ 3 194.0964 0.75
196.057 C10H8F2NO+ 4 196.0568 0.83
197.0649 C10H9F2NO+ 4 197.0647 1.16
198.0602 C9H8F2N2O+ 4 198.0599 1.35
198.0726 C10H10F2NO+ 4 198.0725 0.64
199.068 C9H9F2N2O+ 4 199.0677 1.06
204.0806 C15H10N+ 4 204.0808 -0.99
205.0763 C14H9N2+ 3 205.076 1.13
206.084 C14H10N2+ 4 206.0838 0.78
207.0684 C14H9NO+ 3 207.0679 2.46
208.0759 C14H10NO+ 3 208.0757 0.86
210.0915 C14H12NO+ 3 210.0913 0.9
212.0707 C13H10NO2+ 2 212.0706 0.49
216.0686 C15H8N2+ 4 216.0682 2.06
217.0764 C15H9N2+ 4 217.076 1.73
221.0838 C15H11NO+ 4 221.0835 1.21
222.0715 C15H9FN+ 4 222.0714 0.6
222.0915 C15H12NO+ 4 222.0913 0.62
223.0993 C15H13NO+ 4 223.0992 0.71
224.0345 C11H8F2NS+ 2 224.034 2.39
224.0708 C11H14NO2S+ 3 224.074 -14.14
227.04 C13H9NOS+ 4 227.0399 0.26
228.0481 C13H10NOS+ 4 228.0478 1.29
230.0843 C16H10N2+ 5 230.0838 1.96
233.0713 C15H9N2O+ 4 233.0709 1.4
234.079 C15H10N2O+ 4 234.0788 0.89
235.0866 C15H11N2O+ 4 235.0866 -0.06
236.0747 C15H9FN2+ 4 236.0744 1.25
237.048 C14H9N2S+ 7 237.0481 -0.24
237.0826 C15H10FN2+ 4 237.0823 1.53
238.0318 C14H8NOS+ 5 238.0321 -1.15
238.0869 C15H12NO2+ 4 238.0863 2.6
239.0399 C14H9NOS+ 5 239.0399 -0.36
240.048 C14H10NOS+ 4 240.0478 1.13
240.0643 C12H12F2NS+ 3 240.0653 -4.25
247.0869 C16H11N2O+ 4 247.0866 1.32
248.0406 C15H8N2S+ 7 248.0403 1.18
248.0947 C16H12N2O+ 4 248.0944 1.16
249.0487 C12H10FN2OS+ 6 249.0492 -2.11
249.1024 C16H13N2O+ 4 249.1022 0.75
250.0904 C16H11FN2+ 4 250.0901 1.36
251.0982 C16H12FN2+ 4 251.0979 1.02
254.051 C14H10N2OS+ 5 254.0508 0.59
254.0637 C15H12NOS+ 5 254.0634 1.06
255.0735 C15H9F2N2+ 4 255.0728 2.49
255.0891 C13H15F2NS+ 4 255.0888 1.22
256.0429 C17H5FN2+ 5 256.0431 -0.87
256.0807 C15H10F2N2+ 5 256.0807 -0.01
257.0886 C15H11F2N2+ 4 257.0885 0.55
259.0868 C17H11N2O+ 4 259.0866 0.92
260.095 C17H12N2O+ 4 260.0944 2.17
264.0697 C16H9FN2O+ 4 264.0693 1.2
265.0436 C15H9N2OS+ 5 265.043 2.11
265.0773 C16H10FN2O+ 4 265.0772 0.46
266.0515 C12H11FN2O2S+ 4 266.052 -1.66
266.0681 C13H12F2N2S+ 3 266.0684 -1.13
268.0468 C15H9FN2S+ 4 268.0465 1.16
268.0806 C16H10F2N2+ 5 268.0807 -0.23
270.0586 C18H7FN2+ 5 270.0588 -0.56
270.0962 C16H12F2N2+ 5 270.0963 -0.53
271.1039 C16H13F2N2+ 4 271.1041 -0.79
272.0754 C15H10F2N2O+ 5 272.0756 -0.68
273.0828 C15H11F2N2O+ 5 273.0834 -2.06
275.0443 C14H9F2N2S+ 3 275.0449 -2.21
278.0852 C17H11FN2O+ 4 278.085 0.84
279.0585 C16H11N2OS+ 4 279.0587 -0.48
279.0931 C17H12FN2O+ 4 279.0928 0.91
280.0486 C13H10F2N2OS+ 2 280.0476 3.35
280.0667 C16H12N2OS+ 4 280.0665 0.68
280.0847 C14H14F2N2S+ 2 280.084 2.55
280.1007 C17H13FN2O+ 5 280.1006 0.11
281.0731 C16H10FN2O2+ 4 281.0721 3.58
281.1078 C17H14FN2O+ 4 281.1085 -2.42
282.0455 C15H10N2O2S+ 3 282.0457 -0.99
282.0803 C16H11FN2O2+ 3 282.0799 1.47
284.0759 C16H10F2N2O+ 4 284.0756 1.06
285.0495 C15H10FN2OS+ 5 285.0492 0.83
285.0836 C16H11F2N2O+ 4 285.0834 0.59
287.0447 C15H9F2N2S+ 3 287.0449 -0.74
288.0529 C15H10F2N2S+ 3 288.0527 0.6
291.0586 C17H11N2OS+ 3 291.0587 -0.06
292.0842 C15H14F2N2S+ 3 292.084 0.66
293.0381 C16H9N2O2S+ 2 293.0379 0.73
294.0825 C17H14N2OS+ 3 294.0821 1.08
295.0341 C16H8FN2OS+ 3 295.0336 1.58
295.0901 C17H15N2OS+ 3 295.09 0.63
296.0419 C16H9FN2OS+ 3 296.0414 1.64
296.0619 C16H12N2O2S+ 2 296.0614 1.54
297.0496 C16H10FN2OS+ 3 297.0492 1.29
297.0692 C16H13N2O2S+ 2 297.0692 0.07
299.0993 C17H13F2N2O+ 4 299.099 0.88
300.0539 C16H10F2N2S+ 1 300.0527 4.01
300.1071 C17H14F2N2O+ 2 300.1069 0.63
301.06 C16H11F2N2S+ 2 301.0606 -1.92
302.0679 C16H12F2N2S+ 2 302.0684 -1.65
302.0865 C16H12F2N2O2+ 3 302.0861 1.29
303.0764 C16H13F2N2S+ 2 303.0762 0.54
305.0558 C15H11F2N2OS+ 3 305.0555 0.99
308.0618 C17H12N2O2S+ 1 308.0614 1.16
310.0574 C17H11FN2OS+ 3 310.0571 1.17
311.0651 C17H12FN2OS+ 3 311.0649 0.74
311.1196 C18H16FN2O2+ 1 311.119 1.7
312.0907 C17H16N2O2S+ 2 312.0927 -6.33
313.0441 C16H10FN2O2S+ 1 313.0442 -0.19
313.0616 C17H11F2N2S+ 1 313.0606 3.19
314.0696 C17H12F2N2S+ 1 314.0684 3.92
315.0393 C16H9F2N2OS+ 1 315.0398 -1.62
316.0474 C16H10F2N2OS+ 1 316.0476 -0.78
317.0558 C16H11F2N2OS+ 1 317.0555 1.11
317.0741 C16H14FN2O2S+ 1 317.0755 -4.17
325.0808 C18H14FN2OS+ 3 325.0805 0.7
327.0598 C17H12FN2O2S+ 1 327.0598 0.09
328.0679 C17H13FN2O2S+ 1 328.0676 0.71
329.0556 C17H11F2N2OS+ 1 329.0555 0.3
330.0637 C17H12F2N2OS+ 1 330.0633 1.37
331.0714 C17H13F2N2OS+ 1 331.0711 0.87
332.044 C16H10F2N2O2S+ 1 332.0426 4.45
332.097 C17H17FN2O2S+ 1 332.0989 -5.95
333.0506 C16H11F2N2O2S+ 1 333.0504 0.55
345.087 C18H15F2N2OS+ 1 345.0868 0.65
346.095 C18H16F2N2OS+ 1 346.0946 1.14
347.0659 C17H13F2N2O2S+ 1 347.066 -0.36
348.0742 C17H14F2N2O2S+ 1 348.0739 1.01
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
78.0463 11234.9 36
89.0384 3009.2 9
91.0543 3668.9 11
92.0259 2505 8
95.0493 3413.6 11
102.0465 115053.7 375
103.0545 2969.1 9
104.0495 4763 15
105.0335 6554.9 21
108.0569 10463.6 34
119.0492 7042.3 22
121.0106 10881.8 35
122.0185 9915.7 32
122.0601 11708.5 38
125.0597 3048 9
127.0356 2787.5 9
130.0652 3430.4 11
132.0445 41536.5 135
134.0361 42014.9 137
134.0601 3995.3 13
135.048 5814.3 18
146.0601 48647 158
147.0479 9126.2 29
147.0679 85088.4 277
148.0557 5647.7 18
148.0631 2602.4 8
149.0058 2461.5 8
149.0712 8252 26
150.0135 266644.8 870
151.0088 4776.2 15
154.0463 12958.7 42
155.0303 6226.3 20
155.0538 2986.6 9
157.0461 6352.5 20
158.0603 5381.2 17
162.037 13601.9 44
163.043 14478.6 47
164.0163 4311.4 14
166.0465 9174.1 29
167.0542 8016.1 26
170.054 7411.3 24
173.0708 4422.1 14
176.0706 5189.8 16
177.0583 13506.9 44
178.0464 9420.3 30
178.0664 27896.2 91
179.0616 57734.4 188
180.081 41946.4 136
181.0649 15322.9 50
182.0413 40189.5 131
183.0365 4849.5 15
184.0441 11092.9 36
190.0655 4302.4 14
192.0805 12958.2 42
193.0885 3401.2 11
194.0966 4544 14
196.057 8303.4 27
197.0649 15887.4 51
198.0602 13246.2 43
198.0726 7432.4 24
199.068 306065.3 999
204.0806 3350.5 10
205.0763 6784.4 22
206.084 13148.8 42
207.0684 10531.2 34
208.0759 93133.2 303
210.0915 3272.1 10
212.0707 4252.5 13
216.0686 4530.8 14
217.0764 10505.1 34
221.0838 5316.9 17
222.0715 4142.8 13
222.0915 15874.2 51
223.0993 124338.1 405
224.0345 14700.1 47
224.0708 5204.7 16
227.04 3872.6 12
228.0481 26228.8 85
230.0843 2573.4 8
233.0713 14623.1 47
234.079 25462.2 83
235.0866 4942.5 16
236.0747 22791.3 74
237.048 4499.8 14
237.0826 39537.1 129
238.0318 2421.9 7
238.0869 4022.8 13
239.0399 5689.6 18
240.048 39017.2 127
240.0643 12582.8 41
247.0869 4814.3 15
248.0406 7173.7 23
248.0947 30753.8 100
249.0487 4117 13
249.1024 74641.9 243
250.0904 8466.6 27
251.0982 9982.6 32
254.051 6645.6 21
254.0637 24759.6 80
255.0735 10879.6 35
255.0891 156239.5 509
256.0429 91606.1 299
256.0807 35718.2 116
257.0886 53069.5 173
259.0868 20287.9 66
260.095 15713 51
264.0697 35293.6 115
265.0436 13357.2 43
265.0773 63384.4 206
266.0515 4539.8 14
266.0681 2155.6 7
268.0468 12907.6 42
268.0806 32867.5 107
270.0586 42872.3 139
270.0962 18261 59
271.1039 11841.1 38
272.0754 3060.3 9
273.0828 3280.4 10
275.0443 3502.1 11
278.0852 7803.1 25
279.0585 11424 37
279.0931 185720.8 606
280.0486 4563.1 14
280.0667 41752.4 136
280.0847 4987 16
280.1007 50490.6 164
281.0731 9353.4 30
281.1078 4046 13
282.0455 12871.4 42
282.0803 9930.4 32
284.0759 74186.6 242
285.0495 8688.2 28
285.0836 95617.7 312
287.0447 3485.4 11
288.0529 29270.6 95
291.0586 8650.1 28
292.0842 24693.9 80
293.0381 10406 33
294.0825 9644.6 31
295.0341 7775.8 25
295.0901 80569.4 262
296.0419 19328.8 63
296.0619 19525.4 63
297.0496 123452.3 402
297.0692 51805.4 169
299.0993 211639.2 690
300.0539 13289 43
300.1071 189384.3 618
301.06 4493.5 14
302.0679 7647.2 24
302.0865 30354.4 99
303.0764 81444.7 265
305.0558 19771.5 64
308.0618 18596.1 60
310.0574 27372.1 89
311.0651 46858 152
311.1196 3564.9 11
312.0907 86419.7 282
313.0441 30286.6 98
313.0616 4531.6 14
314.0696 5307.5 17
315.0393 11951 39
316.0474 24232.4 79
317.0558 8890 29
317.0741 6940.5 22
325.0808 153092.5 499
327.0598 45123 147
328.0679 103594.1 338
329.0556 5037.5 16
330.0637 30804.6 100
331.0714 235277.2 767
332.044 40759.6 133
332.097 282201.2 921
333.0506 44800.4 146
345.087 95876 312
346.095 102277.2 333
347.0659 24619.8 80
348.0742 85610.8 279
//
