ACCESSION: MSBNK-LCSB-LU121004
RECORD_TITLE: Tebufenpyrad; 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 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 10155
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10153
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.491 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17732869.125
MS$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$SPLASH: splash10-014j-1900000000-51f3e12c37220613e95c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.37
53.0386 C4H5+ 1 53.0386 -0.46
54.0338 C3H4N+ 1 54.0338 -0.58
55.0418 C3H5N+ 1 55.0417 1.96
55.0542 C4H7+ 1 55.0542 -0.58
56.0131 C2H2NO+ 1 56.0131 -0.2
56.0494 C3H6N+ 1 56.0495 -0.89
57.0698 C4H9+ 1 57.0699 -0.88
62.9996 C2H4Cl+ 1 62.9996 -0.69
63.9948 CH3ClN+ 2 63.9949 -0.21
65.0385 C5H5+ 1 65.0386 -1.04
67.0541 C5H7+ 1 67.0542 -2.09
68.0494 C4H6N+ 1 68.0495 -1.47
69.0698 C5H9+ 1 69.0699 -1.39
75.9948 C2H3ClN+ 2 75.9949 -1
77.0152 C3H6Cl+ 1 77.0153 -0.24
78.0105 C2H5ClN+ 2 78.0105 -0.03
79.0541 C6H7+ 1 79.0542 -1.06
80.0494 C5H6N+ 1 80.0495 -0.55
81.0447 C4H5N2+ 1 81.0447 -0.55
82.0524 C4H6N2+ 1 82.0525 -1.89
82.0651 C5H8N+ 1 82.0651 -0.44
90.0105 C3H5ClN+ 2 90.0105 -0.34
91.0542 C7H7+ 1 91.0542 -0.59
93.0698 C7H9+ 1 93.0699 -0.44
95.0491 C6H7O+ 3 95.0491 -0.45
95.0605 C5H7N2+ 1 95.0604 1.04
102.0104 C4H5ClN+ 2 102.0105 -0.72
103.0543 C8H7+ 1 103.0542 0.64
104.0261 C4H7ClN+ 2 104.0262 -0.48
104.0619 C8H8+ 1 104.0621 -1.6
105.0698 C8H9+ 1 105.0699 -0.31
107.0854 C8H11+ 1 107.0855 -0.8
109.076 C6H9N2+ 1 109.076 -0.58
110.0838 C6H10N2+ 1 110.0838 -0.53
115.0059 C4H4ClN2+ 2 115.0058 1.11
115.0543 C9H7+ 1 115.0542 0.81
116.0618 C9H8+ 1 116.0621 -1.8
117.0213 C4H6ClN2+ 2 117.0214 -0.73
117.0696 C9H9+ 1 117.0699 -1.94
118.0416 C5H9ClN+ 3 118.0418 -1.74
119.0854 C9H11+ 1 119.0855 -0.75
129.0213 C5H6ClN2+ 2 129.0214 -0.76
130.0291 C5H7ClN2+ 2 130.0292 -0.61
131.0855 C10H11+ 1 131.0855 -0.09
132.0933 C10H12+ 1 132.0934 -0.65
143.0372 C6H8ClN2+ 2 143.0371 1.08
145.0526 C6H10ClN2+ 2 145.0527 -0.58
147.1167 C11H15+ 1 147.1168 -1.13
157.0525 C7H10ClN2+ 2 157.0527 -1.38
162.1273 C11H16N+ 1 162.1277 -2.43
171.0318 C7H8ClN2O+ 1 171.032 -0.9
188.0584 C7H11ClN3O+ 1 188.0585 -0.87
200.0584 C8H11ClN3O+ 1 200.0585 -0.71
275.1307 C16H20ClN2+ 1 275.131 -0.85
318.1382 C17H21ClN3O+ 1 318.1368 4.46
334.1676 C18H25ClN3O+ 1 334.1681 -1.43
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0022 9308.3 1
53.0386 7740.3 1
54.0338 65500.3 11
55.0418 8867.1 1
55.0542 99800.7 17
56.0131 22898.3 3
56.0494 41111.1 7
57.0698 51233.9 8
62.9996 42646.7 7
63.9948 8058.3 1
65.0385 11840.5 2
67.0541 7944.5 1
68.0494 51218.8 8
69.0698 22078.8 3
75.9948 553065.1 95
77.0152 16805.8 2
78.0105 36870 6
79.0541 31638.1 5
80.0494 8400.7 1
81.0447 104630.4 17
82.0524 30051 5
82.0651 46728 8
90.0105 420115.1 72
91.0542 382271.9 65
93.0698 48110.2 8
95.0491 7448.2 1
95.0605 18235.9 3
102.0104 8808.2 1
103.0543 13220.9 2
104.0261 50515.7 8
104.0619 21114.7 3
105.0698 1250628.8 214
107.0854 197955.4 34
109.076 38565.1 6
110.0838 11747.8 2
115.0059 17868.6 3
115.0543 10157.6 1
116.0618 8851.5 1
117.0213 5814468.5 999
117.0696 348916.1 59
118.0416 12807.7 2
119.0854 1509678.4 259
129.0213 11686.4 2
130.0291 90568.5 15
131.0855 41308.6 7
132.0933 1389134.9 238
143.0372 23360.5 4
145.0526 3366432.2 578
147.1167 2113337 363
157.0525 9446.2 1
162.1273 9067 1
171.0318 307684.6 52
188.0584 74241.8 12
200.0584 50165.8 8
275.1307 10285.2 1
318.1382 15495.9 2
334.1676 39328.5 6
//
