ACCESSION: MSBNK-LCSB-LU121005
RECORD_TITLE: Tebufenpyrad; 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 1210
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10140
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10138
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tebufenpyrad
CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24ClN3O
CH$EXACT_MASS: 333.1608
CH$SMILES: CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl
CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
CH$LINK: CAS
68716-49-4
CH$LINK: CHEBI
9422
CH$LINK: KEGG
C11126
CH$LINK: PUBCHEM
CID:86354
CH$LINK: INCHIKEY
ZZYSLNWGKKDOML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77872
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.491 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20128131
MS$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$SPLASH: splash10-014i-2900000000-51bffe682c7509e04946
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.78
53.0386 C4H5+ 1 53.0386 0.04
54.0338 C3H4N+ 1 54.0338 -0.3
55.0416 C3H5N+ 1 55.0417 -0.19
55.0542 C4H7+ 1 55.0542 -0.17
56.0131 C2H2NO+ 1 56.0131 -0.61
56.0495 C3H6N+ 1 56.0495 -0.21
57.0699 C4H9+ 1 57.0699 -0.34
61.9791 CHClN+ 1 61.9792 -2.15
62.9995 C2H4Cl+ 1 62.9996 -0.87
63.9949 CH3ClN+ 2 63.9949 0.21
65.0385 C5H5+ 1 65.0386 -0.92
66.0338 C4H4N+ 1 66.0338 -0.44
67.0417 C4H5N+ 1 67.0417 1.37
67.0542 C5H7+ 1 67.0542 -0.27
68.0494 C4H6N+ 1 68.0495 -0.69
69.0697 C5H9+ 1 69.0699 -2.28
70.065 C4H8N+ 1 70.0651 -1.17
74.9869 C2H2ClN+ 1 74.987 -1.51
75.9948 C2H3ClN+ 2 75.9949 -0.8
77.0152 C3H6Cl+ 1 77.0153 -1.13
77.0384 C6H5+ 1 77.0386 -2.11
78.0104 C2H5ClN+ 2 78.0105 -0.72
78.0463 C6H6+ 1 78.0464 -1.13
79.0542 C6H7+ 1 79.0542 -0.77
80.0494 C5H6N+ 1 80.0495 -1.5
81.0447 C4H5N2+ 1 81.0447 -0.45
82.0525 C4H6N2+ 1 82.0525 -0.31
82.0651 C5H8N+ 1 82.0651 -0.62
87.9948 C3H3ClN+ 2 87.9949 -0.9
90.0105 C3H5ClN+ 2 90.0105 -0.17
91.0542 C7H7+ 1 91.0542 -0.42
93.0699 C7H9+ 1 93.0699 0.05
95.0491 C6H7O+ 3 95.0491 -0.61
95.0603 C5H7N2+ 1 95.0604 -0.4
101.9979 C3H3ClN2+ 2 101.9979 -0.09
102.0105 C4H5ClN+ 2 102.0105 -0.5
103.0541 C8H7+ 1 103.0542 -0.77
104.0261 C4H7ClN+ 2 104.0262 -0.63
104.062 C8H8+ 1 104.0621 -0.8
105.0699 C8H9+ 1 105.0699 -0.17
107.0855 C8H11+ 1 107.0855 -0.66
109.0648 C7H9O+ 3 109.0648 0.08
109.0759 C6H9N2+ 1 109.076 -1.14
110.0838 C6H10N2+ 1 110.0838 -0.67
115.0058 C4H4ClN2+ 2 115.0058 0.19
115.0542 C9H7+ 1 115.0542 -0.45
116.062 C9H8+ 1 116.0621 -0.68
117.0214 C4H6ClN2+ 2 117.0214 -0.21
117.0697 C9H9+ 1 117.0699 -1.35
119.0855 C9H11+ 1 119.0855 -0.5
129.0214 C5H6ClN2+ 2 129.0214 -0.28
129.0697 C10H9+ 1 129.0699 -1.09
130.0292 C5H7ClN2+ 2 130.0292 -0.49
130.0775 C10H10+ 1 130.0777 -1.29
131.0855 C10H11+ 1 131.0855 -0.33
132.0933 C10H12+ 1 132.0934 -0.53
133.0164 C4H6ClN2O+ 1 133.0163 0.91
143.0004 C5H4ClN2O+ 1 143.0007 -1.53
143.0371 C6H8ClN2+ 2 143.0371 0.33
145.0526 C6H10ClN2+ 2 145.0527 -0.47
145.1011 C11H13+ 1 145.1012 -0.35
147.1167 C11H15+ 1 147.1168 -0.72
157.0526 C7H10ClN2+ 2 157.0527 -0.41
158.0595 C10H8NO+ 2 158.06 -3.19
162.1273 C11H16N+ 1 162.1277 -2.71
171.0318 C7H8ClN2O+ 1 171.032 -0.99
188.0587 C7H11ClN3O+ 1 188.0585 1
189.0429 C13H5N2+ 1 189.0447 -9.66
200.0584 C8H11ClN3O+ 1 200.0585 -0.71
275.13 C16H20ClN2+ 1 275.131 -3.4
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0022 13745.7 2
53.0386 12842.7 2
54.0338 182383.1 38
55.0416 15075.2 3
55.0542 103580.3 21
56.0131 28866.4 6
56.0495 86200 18
57.0699 21963 4
61.9791 17863 3
62.9995 89869.7 19
63.9949 12212.9 2
65.0385 16750.1 3
66.0338 8685.7 1
67.0417 7907.2 1
67.0542 14440.7 3
68.0494 54002.4 11
69.0697 22906.3 4
70.065 7084.7 1
74.9869 9947.7 2
75.9948 1321682 280
77.0152 12534.5 2
77.0384 7057.4 1
78.0104 30663.3 6
78.0463 5915.9 1
79.0542 93377.7 19
80.0494 12642.5 2
81.0447 212850 45
82.0525 78623.5 16
82.0651 36695.8 7
87.9948 15943 3
90.0105 605714.9 128
91.0542 521837 110
93.0699 58853.5 12
95.0491 21016.3 4
95.0603 51119.5 10
101.9979 4965.8 1
102.0105 20643.7 4
103.0541 56663.1 12
104.0261 34619.2 7
104.062 113738.3 24
105.0699 1146052.5 243
107.0855 196421.3 41
109.0648 12764.1 2
109.0759 24177.2 5
110.0838 7945.2 1
115.0058 48185.2 10
115.0542 45348.7 9
116.062 12033.6 2
117.0214 4705461.5 999
117.0697 1457289.5 309
119.0855 1407352.2 298
129.0214 32372 6
129.0697 5745.7 1
130.0292 134894.4 28
130.0775 8631.4 1
131.0855 132547.3 28
132.0933 1883625 399
133.0164 8616.9 1
143.0004 5259.8 1
143.0371 23181.7 4
145.0526 1003396.1 213
145.1011 62584.9 13
147.1167 599731.8 127
157.0526 9707.8 2
158.0595 6744.3 1
162.1273 8507.5 1
171.0318 143721.3 30
188.0587 26952.2 5
189.0429 6300.3 1
200.0584 8487.3 1
275.13 6599.4 1
//
