ACCESSION: MSBNK-LCSB-LU066003
RECORD_TITLE: FR140423; LC-ESI-QFT; MS2; CE: 45; 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 8519
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8516
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 4953556.5
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: splash10-0002-0129000000-9a109cb104c05ef48a06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
102.0464 C8H6+ 3 102.0464 0.33
108.0568 C7H8O+ 2 108.057 -1.09
132.0444 C8H6NO+ 2 132.0444 -0.11
134.0362 C8H6O2+ 1 134.0362 -0.36
146.0603 C9H8NO+ 2 146.06 1.92
147.0679 C9H9NO+ 2 147.0679 0.48
150.0134 C8H6OS+ 3 150.0134 0.19
167.0541 C9H7F2N+ 3 167.0541 0.17
170.0539 C9H8F2O+ 4 170.0538 0.52
173.0712 C10H9N2O+ 2 173.0709 1.66
177.0584 C10H8FNO+ 4 177.0584 -0.45
178.0662 C10H9FNO+ 4 178.0663 -0.52
179.0612 C9H8FN2O+ 4 179.0615 -1.85
182.0409 C9H6F2NO+ 4 182.0412 -1.5
197.0642 C10H9F2NO+ 4 197.0647 -2.17
198.0601 C9H8F2N2O+ 4 198.0599 1.11
198.0724 C10H10F2NO+ 4 198.0725 -0.29
199.0678 C9H9F2N2O+ 4 199.0677 0.21
208.0757 C14H10NO+ 3 208.0757 -0.1
222.0917 C15H12NO+ 4 222.0913 1.65
223.0992 C15H13NO+ 3 223.0992 0.02
224.0347 C11H8F2NS+ 3 224.034 3.14
228.047 C13H10NOS+ 5 228.0478 -3.4
240.0477 C14H10NOS+ 5 240.0478 -0.33
248.0944 C16H12N2O+ 4 248.0944 -0.26
249.1027 C16H13N2O+ 4 249.1022 1.97
254.0633 C15H12NOS+ 5 254.0634 -0.38
255.089 C13H15F2NS+ 3 255.0888 0.8
257.0888 C15H11F2N2+ 4 257.0885 1.26
260.0944 C17H12N2O+ 4 260.0944 -0.18
265.0767 C16H10FN2O+ 5 265.0772 -1.61
268.0802 C13H15FNO2S+ 5 268.0802 0.09
269.0876 C13H16FNO2S+ 4 269.088 -1.76
271.0662 C15H13NO2S+ 5 271.0662 0.28
279.0589 C16H11N2OS+ 4 279.0587 0.72
279.0931 C17H12FN2O+ 4 279.0928 1.02
280.0668 C16H12N2OS+ 4 280.0665 1.23
280.1007 C17H13FN2O+ 5 280.1006 0.22
282.0465 C15H10N2O2S+ 3 282.0457 2.58
283.0696 C16H12FN2S+ 4 283.07 -1.28
284.0754 C16H10F2N2O+ 4 284.0756 -0.55
285.0835 C16H11F2N2O+ 4 285.0834 0.27
288.0534 C15H10F2N2S+ 2 288.0527 2.4
292.0835 C15H14F2N2S+ 3 292.084 -1.75
293.0371 C16H9N2O2S+ 2 293.0379 -2.91
295.0325 C16H8FN2OS+ 3 295.0336 -3.7
295.0893 C17H15N2OS+ 3 295.09 -2.37
296.0614 C16H12N2O2S+ 2 296.0614 -0.1
297.0492 C16H10FN2OS+ 3 297.0492 -0.05
297.0694 C16H13N2O2S+ 2 297.0692 0.68
298.0907 C17H12F2N2O+ 4 298.0912 -1.75
299.0991 C17H13F2N2O+ 4 299.099 0.26
300.1069 C17H14F2N2O+ 2 300.1069 0.13
302.0863 C16H12F2N2O2+ 3 302.0861 0.59
303.0763 C16H13F2N2S+ 2 303.0762 0.44
305.0554 C15H11F2N2OS+ 3 305.0555 -0.31
308.0618 C17H12N2O2S+ 1 308.0614 1.35
311.0653 C17H12FN2OS+ 3 311.0649 1.42
312.0907 C17H16N2O2S+ 2 312.0927 -6.33
313.0442 C16H10FN2O2S+ 1 313.0442 0.01
313.0618 C17H11F2N2S+ 1 313.0606 3.97
314.0683 C17H12F2N2S+ 2 314.0684 -0.16
315.0403 C16H9F2N2OS+ 1 315.0398 1.67
316.0482 C16H10F2N2OS+ 1 316.0476 1.63
316.1026 C17H14F2N2O2+ 2 316.1018 2.58
317.0558 C16H11F2N2OS+ 1 317.0555 1.11
325.0805 C18H14FN2OS+ 3 325.0805 -0.24
327.0599 C17H12FN2O2S+ 1 327.0598 0.28
328.0677 C17H13FN2O2S+ 1 328.0676 0.15
330.0641 C17H12F2N2OS+ 1 330.0633 2.39
331.0711 C17H13F2N2OS+ 1 331.0711 0.04
332.0791 C17H14F2N2OS+ 1 332.0789 0.56
332.0971 C17H17FN2O2S+ 1 332.0989 -5.59
333.0503 C16H11F2N2O2S+ 1 333.0504 -0.18
345.0871 C18H15F2N2OS+ 1 345.0868 0.91
346.0948 C18H16F2N2OS+ 1 346.0946 0.53
347.0661 C17H13F2N2O2S+ 1 347.066 0.17
348.0739 C17H14F2N2O2S+ 1 348.0739 0.22
363.0979 C18H17F2N2O2S+ 1 363.0973 1.58
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
102.0464 15230.1 8
108.0568 4452.5 2
132.0444 3306.4 1
134.0362 3599.3 2
146.0603 3189.8 1
147.0679 19400.1 10
150.0134 311485.2 175
167.0541 2828.2 1
170.0539 4193.3 2
173.0712 3539.5 1
177.0584 5581.7 3
178.0662 12823.4 7
179.0612 12470.4 7
182.0409 12143.6 6
197.0642 14086.5 7
198.0601 8908.4 5
198.0724 11860.6 6
199.0678 403572.5 227
208.0757 15463.4 8
222.0917 3183.5 1
223.0992 87842 49
224.0347 3894.2 2
228.047 3164 1
240.0477 21711.4 12
248.0944 7280.8 4
249.1027 24324.2 13
254.0633 12561.5 7
255.089 65458.8 36
257.0888 16879.1 9
260.0944 4340.8 2
265.0767 15304.1 8
268.0802 7798.2 4
269.0876 5555.4 3
271.0662 190191 107
279.0589 4123.8 2
279.0931 54011.2 30
280.0668 6028.2 3
280.1007 32805.5 18
282.0465 5578.6 3
283.0696 4952.4 2
284.0754 35620.2 20
285.0835 55218.9 31
288.0534 3077.7 1
292.0835 4077.2 2
293.0371 4302.1 2
295.0325 2445.1 1
295.0893 22155.1 12
296.0614 7939.7 4
297.0492 43748.5 24
297.0694 57299 32
298.0907 7607.2 4
299.0991 152049.4 85
300.1069 303307 171
302.0863 10337 5
303.0763 36165.8 20
305.0554 6636 3
308.0618 21304 12
311.0653 17271 9
312.0907 31310 17
313.0442 21870.2 12
313.0618 3325.8 1
314.0683 2666.7 1
315.0403 4719.8 2
316.0482 6239.5 3
316.1026 4907.3 2
317.0558 9314.4 5
325.0805 35302.7 19
327.0599 6424.3 3
328.0677 318251.4 179
330.0641 4508.1 2
331.0711 204501 115
332.0791 26490.8 14
332.0971 297998.3 168
333.0503 54704.8 30
345.0871 153933.5 86
346.0948 779592.3 439
347.0661 52299.3 29
348.0739 1771160.6 999
363.0979 31879.9 17
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