ACCESSION: MSBNK-LCSB-LU055705
RECORD_TITLE: Tebuthiuron; 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 557
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 8083
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8081
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tebuthiuron
CH$NAME: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H16N4OS
CH$EXACT_MASS: 228.1045
CH$SMILES: CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C
CH$IUPAC: InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
CH$LINK: CAS
34014-18-1
CH$LINK: CHEBI
81745
CH$LINK: KEGG
C18436
CH$LINK: PUBCHEM
CID:5383
CH$LINK: INCHIKEY
HBPDKDSFLXWOAE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5190
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.522 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 229.1118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19967669.375
MS$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$SPLASH: splash10-06di-6900000000-39228987c58763b3abea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.59
54.0338 C3H4N+ 1 54.0338 -0.5
55.029 C2H3N2+ 1 55.0291 -0.98
55.0542 C4H7+ 1 55.0542 -0.59
56.0495 C3H6N+ 1 56.0495 0.64
57.0447 C2H5N2+ 1 57.0447 0.17
57.0699 C4H9+ 1 57.0699 -0.06
58.0288 C2H4NO+ 1 58.0287 0.23
58.0651 C3H8N+ 1 58.0651 0.21
58.995 C2H3S+ 1 58.995 -0.16
59.9902 CH2NS+ 1 59.9902 -0.65
61.0106 C2H5S+ 1 61.0106 -0.14
62.0059 CH4NS+ 1 62.0059 -0.3
65.0385 C5H5+ 1 65.0386 -0.61
67.0542 C5H7+ 1 67.0542 -0.7
69.0699 C5H9+ 1 69.0699 0
70.0651 C4H8N+ 1 70.0651 -0.86
71.0604 C3H7N2+ 1 71.0604 0.57
72.0808 C4H10N+ 1 72.0808 1.02
72.9979 C2H3NS+ 1 72.9981 -2.57
73.0106 C3H5S+ 1 73.0106 -1.04
74.0058 C2H4NS+ 1 74.0059 -0.74
75.0012 CH3N2S+ 1 75.0011 0.71
75.0262 C3H7S+ 1 75.0263 -0.89
82.0399 C3H4N3+ 1 82.04 -1.41
82.0652 C5H8N+ 1 82.0651 0.38
83.0729 C5H9N+ 1 83.073 -0.59
84.0808 C5H10N+ 1 84.0808 0.64
84.9855 C2HN2S+ 1 84.9855 0.42
87.0262 C4H7S+ 1 87.0263 -0.57
88.0215 C3H6NS+ 1 88.0215 0.01
89.0168 C2H5N2S+ 1 89.0168 -0.03
99.0263 C5H7S+ 1 99.0263 -0.28
99.0917 C5H11N2+ 1 99.0917 0.32
100.0215 C4H6NS+ 1 100.0215 -0.53
101.0295 C4H7NS+ 1 101.0294 1.25
101.042 C5H9S+ 1 101.0419 0.24
108.0682 C6H8N2+ 1 108.0682 -0.2
116.0277 C3H6N3S+ 2 116.0277 -0.09
124.0869 C6H10N3+ 2 124.0869 0.11
129.0355 C4H7N3S+ 2 129.0355 -0.43
131.0636 C5H11N2S+ 1 131.0637 -0.98
141.0481 C6H9N2S+ 1 141.0481 -0.3
142.0434 C5H8N3S+ 2 142.0433 0.28
156.059 C6H10N3S+ 2 156.059 -0.28
157.0669 C6H11N3S+ 2 157.0668 0.23
170.0748 C7H12N3S+ 2 170.0746 0.98
172.0902 C7H14N3S+ 2 172.0903 -0.33
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
53.0022 13266.3 2
54.0338 5795.2 1
55.029 5923.8 1
55.0542 22254.7 4
56.0495 37412.2 7
57.0447 1009659.9 200
57.0699 782070.2 155
58.0288 34555.4 6
58.0651 14341.4 2
58.995 77091 15
59.9902 65475.5 12
61.0106 15683.1 3
62.0059 1556202.5 308
65.0385 24014.9 4
67.0542 28338.6 5
69.0699 50207.5 9
70.0651 7815.9 1
71.0604 11353.2 2
72.0808 21172 4
72.9979 10325.4 2
73.0106 11330.4 2
74.0058 1437265.1 284
75.0012 42684.9 8
75.0262 9591.7 1
82.0399 13278.9 2
82.0652 25162.9 4
83.0729 12083.6 2
84.0808 44446.1 8
84.9855 27358.1 5
87.0262 5681.5 1
88.0215 102802.2 20
89.0168 1131947.1 224
99.0263 18747.9 3
99.0917 14205.8 2
100.0215 14753.5 2
101.0295 8385.4 1
101.042 151439.1 30
108.0682 8766.5 1
116.0277 5040103.5 999
124.0869 12935.4 2
129.0355 34570.4 6
131.0636 7983.7 1
141.0481 63708.4 12
142.0434 351470.4 69
156.059 223600.3 44
157.0669 1142751.2 226
170.0748 7631 1
172.0902 1789849 354
//
