ACCESSION: MSBNK-LCSB-LU066006
RECORD_TITLE: FR140423; 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 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 8446
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8442
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 4054003.125
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: splash10-0kai-1980000000-8b4cdef86c05e47b70a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.27
53.0386 C4H5+ 1 53.0386 0.29
65.0385 C5H5+ 1 65.0386 -0.61
76.0307 C6H4+ 1 76.0308 -1.31
78.0464 C6H6+ 2 78.0464 0.12
79.0542 C6H7+ 2 79.0542 -0.11
81.0334 C5H5O+ 2 81.0335 -0.63
89.0386 C7H5+ 2 89.0386 0.06
91.0543 C7H7+ 2 91.0542 0.35
92.0257 C6H4O+ 2 92.0257 0.54
94.0414 C6H6O+ 2 94.0413 0.9
95.0492 C6H7O+ 2 95.0491 0.18
96.0028 C5H4S+ 3 96.0028 -0.13
96.0443 C5H6NO+ 2 96.0444 -0.48
97.0108 C5H5S+ 3 97.0106 1.23
102.0464 C8H6+ 3 102.0464 0.18
103.0416 C7H5N+ 2 103.0417 -0.35
103.0542 C8H7+ 3 103.0542 -0.67
104.0495 C7H6N+ 2 104.0495 -0.24
105.0334 C7H5O+ 2 105.0335 -1.31
105.0447 C6H5N2+ 2 105.0447 -0.46
108.0569 C7H8O+ 2 108.057 -0.24
116.0494 C8H6N+ 2 116.0495 -0.28
117.0573 C8H7N+ 2 117.0573 -0.05
118.065 C8H8N+ 2 118.0651 -0.73
119.0492 C8H7O+ 2 119.0491 0.13
121.0106 C7H5S+ 3 121.0106 -0.33
122.0601 C7H8NO+ 2 122.06 0.38
125.0599 C7H9O2+ 1 125.0597 1.55
127.0354 C7H5F2+ 2 127.0354 -0.21
127.0415 C9H5N+ 2 127.0417 -1.02
128.0496 C9H6N+ 2 128.0495 1.16
130.0651 C9H8N+ 2 130.0651 -0.46
131.0367 C8H5NO+ 2 131.0366 0.68
132.0444 C8H6NO+ 2 132.0444 0.35
133.0106 C8H5S+ 3 133.0106 -0.3
133.0449 C9H6F+ 4 133.0448 0.79
133.0523 C8H7NO+ 2 133.0522 0.49
134.036 C8H6O2+ 1 134.0362 -1.5
134.0401 C8H5FN+ 3 134.0401 0.37
134.06 C8H8NO+ 2 134.06 -0.41
135.0262 C8H7S+ 3 135.0263 -0.81
135.0479 C8H6FN+ 3 135.0479 0.39
135.0549 C7H7N2O+ 2 135.0553 -2.96
136.043 C7H5FN2+ 3 136.0431 -0.69
146.06 C9H8NO+ 2 146.06 -0.27
147.0138 C8H5NS+ 4 147.0137 0.72
147.0478 C9H6FN+ 3 147.0479 -0.26
147.0679 C9H9NO+ 2 147.0679 -0.04
148.0558 C9H7FN+ 3 148.0557 0.37
148.0628 C8H8N2O+ 2 148.0631 -2.27
149.0296 C8H7NS+ 4 149.0294 1.26
149.071 C8H9N2O+ 2 149.0709 0.32
150.0135 C8H6OS+ 3 150.0134 0.6
151.0087 C7H5NOS+ 3 151.0086 0.64
151.0556 C9H8FO+ 5 151.0554 1.57
152.0505 C8H7FNO+ 3 152.0506 -0.91
152.0621 C12H8+ 4 152.0621 0.07
153.0383 C8H5F2N+ 3 153.0385 -1.09
153.0699 C12H9+ 4 153.0699 0.29
154.0463 C8H6F2N+ 3 154.0463 0.42
154.0658 C8H9FNO+ 3 154.0663 -2.83
155.0303 C8H5F2O+ 4 155.0303 0.28
157.0461 C8H7F2O+ 4 157.0459 0.9
159.0554 C9H7N2O+ 2 159.0553 0.69
162.0371 C9H8NS+ 5 162.0372 -0.38
163.0427 C9H6FNO+ 4 163.0428 -0.36
164.0163 C8H6NOS+ 4 164.0165 -1.12
164.0378 C8H5FN2O+ 4 164.038 -1.34
164.0502 C9H7FNO+ 3 164.0506 -2.29
165.0699 C13H9+ 4 165.0699 0.03
166.0463 C9H6F2N+ 3 166.0463 -0.03
166.0654 C12H8N+ 3 166.0651 1.53
167.0545 C9H7F2N+ 3 167.0541 2.45
167.0728 C12H9N+ 3 167.073 -0.92
173.0712 C10H9N2O+ 2 173.0709 1.66
178.0462 C10H6F2N+ 3 178.0463 -0.19
179.0614 C9H8FN2O+ 4 179.0615 -0.49
179.073 C13H9N+ 3 179.073 0.09
180.0808 C13H10N+ 3 180.0808 0.02
181.0648 C13H9O+ 2 181.0648 -0.19
182.041 C9H6F2NO+ 4 182.0412 -1.16
183.0368 C8H5F2N2O+ 4 183.0364 1.71
184.0443 C8H6F2N2O+ 4 184.0443 0.31
184.0756 C12H10NO+ 2 184.0757 -0.61
189.0698 C15H9+ 4 189.0699 -0.57
190.0652 C14H8N+ 3 190.0651 0.35
191.0728 C14H9N+ 4 191.073 -0.82
192.0808 C14H10N+ 3 192.0808 0.24
193.0879 C14H11N+ 3 193.0886 -3.46
195.0684 C13H9NO+ 3 195.0679 2.61
196.0567 C10H8F2NO+ 4 196.0568 -0.96
199.0678 C9H9F2N2O+ 4 199.0677 0.06
204.0809 C15H10N+ 4 204.0808 0.43
205.0761 C14H9N2+ 4 205.076 0.54
206.0839 C14H10N2+ 4 206.0838 0.34
208.0651 C10H9FN2O2+ 4 208.0643 4.03
208.0756 C14H10NO+ 3 208.0757 -0.24
210.0185 C10H6F2NS+ 2 210.0184 0.92
210.0713 C14H9FN+ 3 210.0714 -0.49
215.0605 C15H7N2+ 4 215.0604 0.63
216.0684 C15H8N2+ 5 216.0682 0.72
217.0761 C15H9N2+ 4 217.076 0.25
218.0597 C15H8NO+ 3 218.06 -1.37
218.0842 C15H10N2+ 5 218.0838 1.61
221.0828 C15H11NO+ 4 221.0835 -3.41
222.0374 C14H8NS+ 5 222.0372 0.78
222.0579 C11H12NO2S+ 4 222.0583 -1.95
222.0913 C15H12NO+ 3 222.0913 -0.14
223.0667 C14H8FN2+ 4 223.0666 0.37
223.0997 C15H13NO+ 3 223.0992 2.21
224.0337 C11H8F2NS+ 3 224.034 -1.56
224.0744 C11H14NO2S+ 3 224.074 1.73
227.0405 C13H9NOS+ 4 227.0399 2.34
228.0479 C13H10NOS+ 4 228.0478 0.55
229.0763 C16H9N2+ 5 229.076 1.41
230.0841 C16H10N2+ 5 230.0838 1.1
231.0918 C16H11N2+ 5 231.0917 0.66
233.0711 C15H9N2O+ 4 233.0709 0.61
234.0787 C15H10N2O+ 4 234.0788 -0.41
235.0666 C15H8FN2+ 4 235.0666 0.19
235.0867 C15H11N2O+ 4 235.0866 0.46
236.0746 C15H9FN2+ 4 236.0744 0.54
237.0479 C14H9N2S+ 7 237.0481 -0.69
237.0822 C15H10FN2+ 4 237.0823 -0.21
238.0325 C14H8NOS+ 4 238.0321 1.67
239.0614 C14H8FN2O+ 5 239.0615 -0.51
241.0741 C12H13F2NS+ 3 241.0731 4.08
242.0654 C14H8F2N2+ 4 242.065 1.51
243.0729 C14H9F2N2+ 4 243.0728 0.4
244.0808 C14H10F2N2+ 4 244.0807 0.61
245.0707 C16H9N2O+ 4 245.0709 -1.01
246.079 C16H10N2O+ 4 246.0788 0.87
247.0661 C13H13NO2S+ 4 247.0662 -0.19
247.0863 C16H11N2O+ 4 247.0866 -1.09
248.0402 C15H8N2S+ 7 248.0403 -0.48
248.0745 C16H9FN2+ 4 248.0744 0.41
248.094 C16H12N2O+ 4 248.0944 -1.86
249.082 C16H10FN2+ 5 249.0823 -0.86
249.1017 C16H13N2O+ 4 249.1022 -2.26
251.0632 C12H9F2N2O2+ 7 251.0627 1.97
252.0702 C12H10F2N2O2+ 6 252.0705 -1.11
253.0768 C15H10FN2O+ 6 253.0772 -1.63
254.0509 C14H10N2OS+ 5 254.0508 0.17
255.0371 C14H5F2N2O+ 5 255.0364 2.52
255.073 C15H9F2N2+ 4 255.0728 0.75
255.0894 C13H15F2NS+ 3 255.0888 2.54
256.0429 C17H5FN2+ 5 256.0431 -0.75
256.0807 C15H10F2N2+ 5 256.0807 -0.01
257.0885 C15H11F2N2+ 5 257.0885 -0.04
259.0867 C17H11N2O+ 4 259.0866 0.45
260.0942 C17H12N2O+ 5 260.0944 -0.65
263.0618 C16H8FN2O+ 4 263.0615 1.24
264.0693 C16H9FN2O+ 4 264.0693 -0.19
265.0431 C15H9N2OS+ 5 265.043 0.26
265.059 C13H11F2N2S+ 4 265.0606 -5.93
265.0767 C16H10FN2O+ 5 265.0772 -1.84
266.0687 C13H12F2N2S+ 2 266.0684 1.28
266.0852 C16H11FN2O+ 4 266.085 0.88
267.0731 C16H9F2N2+ 4 267.0728 0.83
268.0471 C15H9FN2S+ 4 268.0465 2.08
268.0806 C16H10F2N2+ 5 268.0807 -0.12
269.0881 C13H16FNO2S+ 5 269.088 0.39
271.068 C15H9F2N2O+ 5 271.0677 0.82
272.0762 C15H10F2N2O+ 5 272.0756 2.35
275.046 C14H9F2N2S+ 1 275.0449 4.01
278.0846 C17H11FN2O+ 5 278.085 -1.35
279.0588 C16H11N2OS+ 4 279.0587 0.39
279.0929 C17H12FN2O+ 5 279.0928 0.25
280.0472 C13H10F2N2OS+ 3 280.0476 -1.66
280.0663 C16H12N2OS+ 4 280.0665 -0.52
280.0846 C14H14F2N2S+ 2 280.084 2.01
281.0384 C15H9N2O2S+ 3 281.0379 1.54
281.0713 C16H10FN2O2+ 4 281.0721 -2.61
281.1075 C17H14FN2O+ 4 281.1085 -3.4
282.0625 C16H11FN2S+ 4 282.0621 1.35
282.0797 C16H11FN2O2+ 4 282.0799 -0.69
284.0411 C15H9FN2OS+ 5 284.0414 -1.06
284.0757 C16H10F2N2O+ 4 284.0756 0.52
285.083 C16H11F2N2O+ 4 285.0834 -1.44
286.092 C16H12F2N2O+ 4 286.0912 2.79
287.045 C15H9F2N2S+ 3 287.0449 0.21
288.0528 C15H10F2N2S+ 3 288.0527 0.28
292.0845 C15H14F2N2S+ 3 292.084 1.7
295.0335 C16H8FN2OS+ 3 295.0336 -0.39
295.0897 C17H15N2OS+ 3 295.09 -0.72
296.041 C16H9FN2OS+ 3 296.0414 -1.25
296.0589 C16H12N2O2S+ 2 296.0614 -8.35
297.0489 C16H10FN2OS+ 3 297.0492 -1.07
299.0437 C16H9F2N2S+ 2 299.0449 -4.11
299.0992 C17H13F2N2O+ 4 299.099 0.47
300.0519 C16H10F2N2S+ 2 300.0527 -2.81
302.0686 C16H12F2N2S+ 2 302.0684 0.78
305.056 C15H11F2N2OS+ 3 305.0555 1.59
309.0489 C17H10FN2OS+ 3 309.0492 -1.06
310.0568 C17H11FN2OS+ 3 310.0571 -0.7
312.0366 C16H9FN2O2S+ 1 312.0363 0.92
315.0391 C16H9F2N2OS+ 1 315.0398 -2.2
325.0807 C18H14FN2OS+ 3 325.0805 0.51
330.063 C17H12F2N2OS+ 1 330.0633 -0.75
332.0423 C16H10F2N2O2S+ 1 332.0426 -0.7
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
51.023 3965.2 19
53.0386 16341 79
65.0385 14183.1 69
76.0307 12863.9 62
78.0464 17959.4 87
79.0542 20155.3 98
81.0334 7119.1 34
89.0386 35296.6 172
91.0543 26144.4 127
92.0257 13581.6 66
94.0414 4119.7 20
95.0492 58300.4 284
96.0028 5826.1 28
96.0443 12626.5 61
97.0108 6727.6 32
102.0464 196898.5 959
103.0416 28701.9 139
103.0542 8484.2 41
104.0495 88394.2 430
105.0334 5644.6 27
105.0447 22286.8 108
108.0569 9056.6 44
116.0494 22085.8 107
117.0573 14962 72
118.065 5960.9 29
119.0492 31500.7 153
121.0106 12414.1 60
122.0601 16227.6 79
125.0599 7495.6 36
127.0354 27215.8 132
127.0415 7615.2 37
128.0496 12247.1 59
130.0651 3237.3 15
131.0367 17841.1 86
132.0444 204964.7 999
133.0106 11828.8 57
133.0449 4013.9 19
133.0523 5065.4 24
134.036 27964.9 136
134.0401 37118.4 180
134.06 17213.4 83
135.0262 6754.8 32
135.0479 54982.8 267
135.0549 6409.5 31
136.043 10286.8 50
146.06 110177.6 537
147.0138 22997.2 112
147.0478 23302 113
147.0679 46320.2 225
148.0558 14510.6 70
148.0628 3618.4 17
149.0296 14342.6 69
149.071 3831.2 18
150.0135 10100.2 49
151.0087 4304.7 20
151.0556 2862.2 13
152.0505 8727 42
152.0621 32012.8 156
153.0383 7436.2 36
153.0699 40355 196
154.0463 29888.4 145
154.0658 12669.2 61
155.0303 8525.9 41
157.0461 4688.5 22
159.0554 5206.2 25
162.0371 31235.3 152
163.0427 21188.1 103
164.0163 5183 25
164.0378 7593.8 37
164.0502 7739 37
165.0699 15837 77
166.0463 15336.5 74
166.0654 6448 31
167.0545 4079.6 19
167.0728 5945.4 28
173.0712 2798.1 13
178.0462 13171.8 64
179.0614 51845.4 252
179.073 36239.1 176
180.0808 174411.3 850
181.0648 18342 89
182.041 21870.3 106
183.0368 3838.3 18
184.0443 16346.1 79
184.0756 4142.8 20
189.0698 4923.7 23
190.0652 63040.3 307
191.0728 39053 190
192.0808 26699.8 130
193.0879 5488.2 26
195.0684 2439.1 11
196.0567 6261 30
199.0678 14134.3 68
204.0809 9829 47
205.0761 108598.7 529
206.0839 95864.9 467
208.0651 2577.2 12
208.0756 46022.2 224
210.0185 3043.4 14
210.0713 17288.9 84
215.0605 11676 56
216.0684 72873.9 355
217.0761 61654.5 300
218.0597 2818.5 13
218.0842 16366.8 79
221.0828 2609.6 12
222.0374 4664.6 22
222.0579 3047.9 14
222.0913 9822.1 47
223.0667 15197.7 74
223.0997 4951.1 24
224.0337 4286.3 20
224.0744 21539.4 104
227.0405 13858.4 67
228.0479 10544.4 51
229.0763 41720.5 203
230.0841 4739.7 23
231.0918 19523.9 95
233.0711 37459.4 182
234.0787 41437.9 201
235.0666 53460.4 260
235.0867 5613.7 27
236.0746 150861.8 735
237.0479 44672.9 217
237.0822 51642.1 251
238.0325 5269.1 25
239.0614 4924.9 24
241.0741 3374.4 16
242.0654 3022.3 14
243.0729 11875 57
244.0808 25734.6 125
245.0707 18552.2 90
246.079 2524.6 12
247.0661 15815.4 77
247.0863 7120.1 34
248.0402 18636.3 90
248.0745 19846.9 96
248.094 6338.7 30
249.082 28668.4 139
249.1017 10688.7 52
251.0632 8669.1 42
252.0702 14895.3 72
253.0768 7691.7 37
254.0509 3055.8 14
255.0371 7837.1 38
255.073 69033.5 336
255.0894 9118.5 44
256.0429 3526 17
256.0807 48138.9 234
257.0885 28054.1 136
259.0867 12922.3 62
260.0942 3275.7 15
263.0618 22157.2 107
264.0693 30173.8 147
265.0431 17068 83
265.059 3057.6 14
265.0767 10558.6 51
266.0687 10479.4 51
266.0852 13512 65
267.0731 4965.4 24
268.0471 25543.9 124
268.0806 9643 47
269.0881 3577.2 17
271.068 4523.4 22
272.0762 2825.8 13
275.046 3387.3 16
278.0846 2854.9 13
279.0588 22306.7 108
279.0929 34690.7 169
280.0472 6184 30
280.0663 12593.8 61
280.0846 9202.4 44
281.0384 2837.8 13
281.0713 10422.7 50
281.1075 2564.6 12
282.0625 21724.3 105
282.0797 3436.6 16
284.0411 6156.6 30
284.0757 11670.2 56
285.083 8632 42
286.092 6080.1 29
287.045 21124.6 102
288.0528 55868.5 272
292.0845 3390.8 16
295.0335 10349.1 50
295.0897 2668.5 13
296.041 3947 19
296.0589 5226.2 25
297.0489 4902.8 23
299.0437 5058.1 24
299.0992 5128.2 24
300.0519 3001.4 14
302.0686 3265.7 15
305.056 3734.7 18
309.0489 4389.8 21
310.0568 39924.8 194
312.0366 10236.4 49
315.0391 4474.8 21
325.0807 3744.9 18
330.063 2988.8 14
332.0423 4768.8 23
//
