ACCESSION: MSBNK-LCSB-LU035605
RECORD_TITLE: Ethirimol; 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 356
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6959
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6955
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ethirimol
CH$NAME: 5-butyl-2-(ethylamino)-6-methyl-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H19N3O
CH$EXACT_MASS: 209.1528
CH$SMILES: CCCCC1=C(O)N=C(NCC)N=C1C
CH$IUPAC: InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
CH$LINK: CAS
23947-60-6
CH$LINK: CHEBI
81989
CH$LINK: CHEMSPIDER
29820
CH$LINK: INCHIKEY
BBXXLROWFHWFQY-UHFFFAOYSA-N
CH$LINK: KEGG
C18828
CH$LINK: PUBCHEM
CID:135424354
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.266 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 210.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28179772.625
MS$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$SPLASH: splash10-006w-9500000000-a8bf6c5476976f5e54b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.27
53.0386 C4H5+ 1 53.0386 -0.26
54.0338 C3H4N+ 1 54.0338 0.23
55.0178 C3H3O+ 1 55.0178 0.13
55.0542 C4H7+ 1 55.0542 -0.1
56.0494 C3H6N+ 1 56.0495 -1.05
57.0335 C3H5O+ 1 57.0335 0.62
57.0574 C3H7N+ 1 57.0573 0.99
57.0698 C4H9+ 1 57.0699 -0.73
58.0651 C3H8N+ 1 58.0651 -0.58
60.0556 CH6N3+ 1 60.0556 -0.29
65.0384 C5H5+ 1 65.0386 -2.77
66.0464 C5H6+ 1 66.0464 0.56
67.0542 C5H7+ 1 67.0542 -0.76
68.0495 C4H6N+ 1 68.0495 0.13
69.0083 C2HN2O+ 1 69.0083 -0.53
69.0572 C4H7N+ 1 69.0573 -2.01
69.0698 C5H9+ 1 69.0699 -1.17
70.0651 C4H8N+ 1 70.0651 -0.6
71.0603 C3H7N2+ 1 71.0604 -0.69
79.0542 C6H7+ 1 79.0542 -0.95
80.0494 C5H6N+ 1 80.0495 -1.21
81.0334 C5H5O+ 1 81.0335 -0.62
81.0448 C4H5N2+ 1 81.0447 0.57
81.0575 C5H7N+ 1 81.0573 2.98
81.0699 C6H9+ 1 81.0699 -0.25
82.0651 C5H8N+ 1 82.0651 0.23
83.0605 C4H7N2+ 1 83.0604 1.51
83.0729 C5H9N+ 1 83.073 -0.91
84.0444 C4H6NO+ 1 84.0444 0.62
84.0555 C3H6N3+ 1 84.0556 -1.05
84.0808 C5H10N+ 1 84.0808 0.06
86.0349 C2H4N3O+ 1 86.0349 -0.16
86.0599 C4H8NO+ 1 86.06 -1.11
88.0868 C3H10N3+ 1 88.0869 -1.16
91.0543 C7H7+ 1 91.0542 1.17
92.0495 C6H6N+ 1 92.0495 0.21
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.49
95.0491 C6H7O+ 2 95.0491 -0.78
95.0604 C5H7N2+ 1 95.0604 -0.01
95.0855 C7H11+ 1 95.0855 -0.15
96.0444 C5H6NO+ 1 96.0444 -0.24
96.0555 C4H6N3+ 2 96.0556 -0.83
96.0682 C5H8N2+ 1 96.0682 -0.06
96.0807 C6H10N+ 1 96.0808 -0.57
97.0397 C4H5N2O+ 1 97.0396 0.45
98.06 C5H8NO+ 1 98.06 -0.17
103.0541 C8H7+ 1 103.0542 -1.15
105.0449 C6H5N2+ 1 105.0447 1.76
105.0699 C8H9+ 1 105.0699 0.62
106.0651 C7H8N+ 1 106.0651 -0.69
107.0729 C7H9N+ 1 107.073 -0.14
108.0681 C6H8N2+ 1 108.0682 -1.13
108.0805 C7H10N+ 1 108.0808 -2.85
109.0761 C6H9N2+ 1 109.076 0.31
110.0599 C6H8NO+ 1 110.06 -0.85
110.0713 C5H8N3+ 2 110.0713 -0.11
110.0964 C7H12N+ 1 110.0964 -0.23
111.0791 C5H9N3+ 2 111.0791 0.27
112.0757 C6H10NO+ 1 112.0757 -0.36
112.112 C7H14N+ 1 112.1121 -0.43
114.0662 C4H8N3O+ 1 114.0662 0.24
120.0808 C8H10N+ 1 120.0808 0.11
121.076 C7H9N2+ 1 121.076 -0.22
122.0713 C6H8N3+ 2 122.0713 -0.03
122.0838 C7H10N2+ 1 122.0838 -0.31
122.0964 C8H12N+ 1 122.0964 -0.58
123.0553 C6H7N2O+ 1 123.0553 -0.2
123.0803 C8H11O+ 2 123.0804 -1.36
123.0915 C7H11N2+ 1 123.0917 -1.2
124.0632 C6H8N2O+ 1 124.0631 0.88
124.0755 C7H10NO+ 1 124.0757 -1.3
124.0865 C6H10N3+ 2 124.0869 -3.1
125.0583 C5H7N3O+ 1 125.0584 -0.85
126.0662 C5H8N3O+ 1 126.0662 0.16
135.0918 C8H11N2+ 1 135.0917 0.93
136.0997 C8H12N2+ 1 136.0995 1.28
137.071 C7H9N2O+ 1 137.0709 0.24
137.1073 C8H13N2+ 1 137.1073 -0.15
138.0662 C6H8N3O+ 1 138.0662 0.17
138.0911 C8H12NO+ 1 138.0913 -1.53
139.074 C6H9N3O+ 1 139.074 0.19
140.1069 C8H14NO+ 1 140.107 -0.38
150.1026 C8H12N3+ 2 150.1026 0.1
151.0866 C8H11N2O+ 1 151.0866 0.05
151.1229 C9H15N2+ 1 151.123 -0.41
152.0817 C7H10N3O+ 1 152.0818 -0.72
153.0895 C7H11N3O+ 1 153.0897 -0.89
154.0973 C7H12N3O+ 1 154.0975 -1.26
165.1022 C9H13N2O+ 1 165.1022 0.01
166.0974 C8H12N3O+ 1 166.0975 -0.51
167.1053 C8H13N3O+ 1 167.1053 -0.31
168.113 C8H14N3O+ 1 168.1131 -0.83
182.1288 C9H16N3O+ 1 182.1288 0.3
193.1336 C11H17N2O+ 1 193.1335 0.09
208.1437 C11H18N3O+ 1 208.1444 -3.5
210.1601 C11H20N3O+ 1 210.1601 -0.15
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0023 5733.1 1
53.0386 61396.3 15
54.0338 16377.9 4
55.0178 22847.3 5
55.0542 351248.2 85
56.0494 24745.8 6
57.0335 5021 1
57.0574 7379.7 1
57.0698 12105.1 2
58.0651 40669.9 9
60.0556 10679 2
65.0384 6987.6 1
66.0464 5104.8 1
67.0542 254421.4 62
68.0495 40894.6 10
69.0083 544452 133
69.0572 33669.2 8
69.0698 47068.1 11
70.0651 1583060.4 387
71.0603 1206873.4 295
79.0542 66174.6 16
80.0494 34547 8
81.0334 27250.1 6
81.0448 24849.6 6
81.0575 18281.7 4
81.0699 240396 58
82.0651 44030.4 10
83.0605 7610.6 1
83.0729 96587.3 23
84.0444 58362.7 14
84.0555 4371.9 1
84.0808 46842.8 11
86.0349 18573.3 4
86.0599 7633 1
88.0868 15613.7 3
91.0543 21271.4 5
92.0495 14007.6 3
93.0699 87275.1 21
94.0652 42511.2 10
95.0491 16291.5 3
95.0604 223159.8 54
95.0855 237703.2 58
96.0444 163001.8 39
96.0555 10451.1 2
96.0682 17460.5 4
96.0807 42943.3 10
97.0397 363252.9 88
98.06 4081566.8 999
103.0541 6900.4 1
105.0449 5285.8 1
105.0699 41152.5 10
106.0651 8638.5 2
107.0729 372050.9 91
108.0681 24663.3 6
108.0805 6204.2 1
109.0761 65705.7 16
110.0599 38414.6 9
110.0713 26680.4 6
110.0964 25056.4 6
111.0791 52322 12
112.0757 9266 2
112.112 53759.1 13
114.0662 51782.6 12
120.0808 69011.4 16
121.076 19581.2 4
122.0713 128725.7 31
122.0838 32208.6 7
122.0964 135501 33
123.0553 82005.4 20
123.0803 15786.3 3
123.0915 18948.9 4
124.0632 38699.9 9
124.0755 12199.6 2
124.0865 5671.6 1
125.0583 4966.1 1
126.0662 23683.6 5
135.0918 6258.1 1
136.0997 9504.8 2
137.071 7974 1
137.1073 13466.9 3
138.0662 432447.6 105
138.0911 22554.4 5
139.074 313145.7 76
140.1069 2661285.5 651
150.1026 205883.9 50
151.0866 17450.1 4
151.1229 7108.7 1
152.0817 75100.2 18
153.0895 6968.7 1
154.0973 11170.1 2
165.1022 427346.3 104
166.0974 50523.9 12
167.1053 168555.8 41
168.113 9601 2
182.1288 398232.3 97
193.1336 246327.7 60
208.1437 19549.4 4
210.1601 347100.5 84
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