ACCESSION: MSBNK-LCSB-LU121006
RECORD_TITLE: Tebufenpyrad; 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 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 10145
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10141
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.491 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18912991.5
MS$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$SPLASH: splash10-014i-4900000000-85b253568d4be3ae461f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.35
53.0386 C4H5+ 1 53.0386 -0.32
54.0338 C3H4N+ 1 54.0338 0.34
55.0417 C3H5N+ 1 55.0417 1.54
55.0542 C4H7+ 1 55.0542 -0.03
56.0131 C2H2NO+ 1 56.0131 -0.2
56.0495 C3H6N+ 1 56.0495 -0.28
57.0699 C4H9+ 1 57.0699 0.73
61.9792 CHClN+ 1 61.9792 -0.18
62.9996 C2H4Cl+ 1 62.9996 -0.51
63.9949 CH3ClN+ 2 63.9949 0.86
65.0386 C5H5+ 1 65.0386 -0.33
66.0339 C4H4N+ 1 66.0338 0.95
67.029 C3H3N2+ 1 67.0291 -0.76
67.0416 C4H5N+ 1 67.0417 -1.14
67.0542 C5H7+ 1 67.0542 -0.72
68.0494 C4H6N+ 1 68.0495 -0.58
69.0573 C4H7N+ 1 69.0573 -0.03
69.0698 C5H9+ 1 69.0699 -0.62
70.0652 C4H8N+ 1 70.0651 0.9
74.9871 C2H2ClN+ 1 74.987 0.93
75.9948 C2H3ClN+ 2 75.9949 -0.4
77.0154 C3H6Cl+ 1 77.0153 1.35
77.0386 C6H5+ 1 77.0386 0.07
78.0104 C2H5ClN+ 2 78.0105 -1.01
78.0463 C6H6+ 1 78.0464 -1.72
79.0542 C6H7+ 1 79.0542 -0.19
80.0495 C5H6N+ 1 80.0495 -0.07
81.0447 C4H5N2+ 1 81.0447 0.02
82.0525 C4H6N2+ 1 82.0525 -0.22
82.0651 C5H8N+ 1 82.0651 -0.25
87.995 C3H3ClN+ 2 87.9949 1.44
90.0105 C3H5ClN+ 2 90.0105 0.26
91.0542 C7H7+ 1 91.0542 0.08
93.07 C7H9+ 1 93.0699 0.95
95.0491 C6H7O+ 3 95.0491 -0.53
95.0604 C5H7N2+ 1 95.0604 -0.08
99.9951 C4H3ClN+ 2 99.9949 2.55
101.9979 C3H3ClN2+ 2 101.9979 -0.09
102.0105 C4H5ClN+ 2 102.0105 -0.5
103.0543 C8H7+ 1 103.0542 0.27
104.0261 C4H7ClN+ 2 104.0262 -0.34
104.062 C8H8+ 1 104.0621 -0.06
105.0699 C8H9+ 1 105.0699 0.27
107.0855 C8H11+ 1 107.0855 -0.23
109.0648 C7H9O+ 3 109.0648 0.35
109.076 C6H9N2+ 1 109.076 -0.51
115.0058 C4H4ClN2+ 2 115.0058 0.65
115.0543 C9H7+ 1 115.0542 0.21
116.0621 C9H8+ 1 116.0621 0.57
117.0215 C4H6ClN2+ 2 117.0214 0.58
117.0698 C9H9+ 1 117.0699 -0.57
118.0776 C9H10+ 1 118.0777 -0.79
119.0855 C9H11+ 1 119.0855 -0.11
129.0214 C5H6ClN2+ 2 129.0214 0.07
129.0697 C10H9+ 1 129.0699 -1.21
130.0292 C5H7ClN2+ 2 130.0292 0.09
130.0777 C10H10+ 1 130.0777 -0.24
131.0855 C10H11+ 1 131.0855 0.14
132.0934 C10H12+ 1 132.0934 0.04
133.0169 C4H6ClN2O+ 1 133.0163 4.12
143.0371 C6H8ClN2+ 2 143.0371 0.65
145.0527 C6H10ClN2+ 2 145.0527 -0.16
145.1012 C11H13+ 1 145.1012 0.07
147.1167 C11H15+ 1 147.1168 -0.61
157.0528 C7H10ClN2+ 2 157.0527 0.86
158.0599 C10H8NO+ 2 158.06 -0.58
162.1281 C11H16N+ 1 162.1277 2.28
171.0319 C7H8ClN2O+ 1 171.032 -0.18
188.0589 C7H11ClN3O+ 1 188.0585 2.22
189.0421 C13H5N2+ 1 189.0447 -14.1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0022 14645.6 5
53.0386 29576 11
54.0338 206243.6 81
55.0417 18547.8 7
55.0542 79626.3 31
56.0131 20618.9 8
56.0495 82577 32
57.0699 4502.9 1
61.9792 35892.4 14
62.9996 107129.7 42
63.9949 10260.3 4
65.0386 41470 16
66.0339 4565.5 1
67.029 5000.6 1
67.0416 12761.7 5
67.0542 11337.3 4
68.0494 40443.3 15
69.0573 6084 2
69.0698 11228.2 4
70.0652 14465.3 5
74.9871 24093 9
75.9948 1530042.5 604
77.0154 5839.6 2
77.0386 4816.5 1
78.0104 26039.8 10
78.0463 17116.7 6
79.0542 161923.8 64
80.0495 13978.1 5
81.0447 230248.5 91
82.0525 89139.4 35
82.0651 23969.6 9
87.995 12537.3 4
90.0105 463568.8 183
91.0542 628086.4 248
93.07 48035.6 18
95.0491 53577.4 21
95.0604 79243.9 31
99.9951 6120.8 2
101.9979 11592.4 4
102.0105 16244.8 6
103.0543 102050.7 40
104.0261 13910.8 5
104.062 199820.4 78
105.0699 684841.1 270
107.0855 95793.9 37
109.0648 21872.1 8
109.076 21649.6 8
115.0058 77201.3 30
115.0543 157255.9 62
116.0621 30908 12
117.0215 2203403.8 870
117.0698 2527438.8 999
118.0776 7198.5 2
119.0855 759571.1 300
129.0214 38606.1 15
129.0697 16348.9 6
130.0292 108221.4 42
130.0777 9520.5 3
131.0855 167297 66
132.0934 1092368.8 431
133.0169 4506.2 1
143.0371 13729.4 5
145.0527 192805.3 76
145.1012 17782.4 7
147.1167 108470.8 42
157.0528 3236.7 1
158.0599 4065.6 1
162.1281 3229.1 1
171.0319 45483.9 17
188.0589 4158.5 1
189.0421 6486.6 2
//
