ACCESSION: MSBNK-LCSB-LU035604
RECORD_TITLE: Ethirimol; 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 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 6952
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6951
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.266 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 30486189.59375
MS$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$SPLASH: splash10-0006-5920000000-cabca3b4bf9a5e1e2dbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.75
54.0337 C3H4N+ 1 54.0338 -1.61
55.0179 C3H3O+ 1 55.0178 0.54
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 0.45
58.0651 C3H8N+ 1 58.0651 0.01
60.0556 CH6N3+ 1 60.0556 -1.05
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -0.54
69.0083 C2HN2O+ 1 69.0083 -0.64
69.0698 C5H9+ 1 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.71
71.0603 C3H7N2+ 1 71.0604 -0.69
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.92
81.0335 C5H5O+ 1 81.0335 -0.33
81.0574 C5H7N+ 1 81.0573 0.82
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 -0.79
83.0603 C4H7N2+ 1 83.0604 -1.43
83.0728 C5H9N+ 1 83.073 -1.37
84.0444 C4H6NO+ 1 84.0444 0.16
84.0808 C5H10N+ 1 84.0808 0.42
86.0349 C2H4N3O+ 1 86.0349 -0.16
88.0869 C3H10N3+ 1 88.0869 -0.38
91.0545 C7H7+ 1 91.0542 2.51
93.0699 C7H9+ 1 93.0699 -0.12
94.0651 C6H8N+ 1 94.0651 -0.24
95.0604 C5H7N2+ 1 95.0604 -0.01
95.0856 C7H11+ 1 95.0855 0.25
96.0443 C5H6NO+ 1 96.0444 -0.8
96.0683 C5H8N2+ 1 96.0682 1.13
96.0808 C6H10N+ 1 96.0808 0.15
97.0397 C4H5N2O+ 1 97.0396 0.37
98.06 C5H8NO+ 1 98.06 -0.09
103.0542 C8H7+ 1 103.0542 0.11
105.0698 C8H9+ 1 105.0699 -1.2
107.0729 C7H9N+ 1 107.073 -0.14
108.0682 C6H8N2+ 1 108.0682 -0.43
109.0761 C6H9N2+ 1 109.076 0.38
110.0601 C6H8NO+ 1 110.06 0.6
110.0964 C7H12N+ 1 110.0964 -0.44
111.0792 C5H9N3+ 2 111.0791 0.82
112.0757 C6H10NO+ 1 112.0757 0.26
112.1121 C7H14N+ 1 112.1121 0.11
114.0662 C4H8N3O+ 1 114.0662 -0.09
120.0807 C8H10N+ 1 120.0808 -0.72
121.0761 C7H9N2+ 1 121.076 0.98
122.0712 C6H8N3+ 2 122.0713 -0.22
122.0837 C7H10N2+ 1 122.0838 -1.31
122.0964 C8H12N+ 1 122.0964 -0.14
123.0553 C6H7N2O+ 1 123.0553 0.11
123.0805 C8H11O+ 2 123.0804 0.37
123.0915 C7H11N2+ 1 123.0917 -1.01
124.0632 C6H8N2O+ 1 124.0631 0.63
124.0758 C7H10NO+ 1 124.0757 0.55
126.0661 C5H8N3O+ 1 126.0662 -0.51
136.0996 C8H12N2+ 1 136.0995 0.83
137.1072 C8H13N2+ 1 137.1073 -0.6
138.0662 C6H8N3O+ 1 138.0662 0.28
138.0915 C8H12NO+ 1 138.0913 1.46
139.0741 C6H9N3O+ 1 139.074 0.63
139.1231 C8H15N2+ 1 139.123 0.99
140.107 C8H14NO+ 1 140.107 -0.27
150.1026 C8H12N3+ 2 150.1026 -0.11
151.0867 C8H11N2O+ 1 151.0866 1.06
151.1228 C9H15N2+ 1 151.123 -0.92
152.0817 C7H10N3O+ 1 152.0818 -0.62
153.0897 C7H11N3O+ 1 153.0897 0.2
154.0975 C7H12N3O+ 1 154.0975 0.22
165.1023 C9H13N2O+ 1 165.1022 0.1
166.0975 C8H12N3O+ 1 166.0975 0.22
167.1053 C8H13N3O+ 1 167.1053 -0.03
168.1133 C8H14N3O+ 1 168.1131 0.98
180.1132 C9H14N3O+ 1 180.1131 0.26
182.1288 C9H16N3O+ 1 182.1288 0.13
193.1336 C11H17N2O+ 1 193.1335 0.09
208.1446 C11H18N3O+ 1 208.1444 0.68
210.16 C11H20N3O+ 1 210.1601 -0.22
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0386 23316.5 2
54.0337 9655.1 1
55.0179 12918.5 1
55.0542 228713.2 26
56.0495 18909.2 2
58.0651 29926.4 3
60.0556 18255.5 2
67.0542 121909.5 13
68.0494 20308.4 2
69.0083 384926 43
69.0698 42498.3 4
70.0651 972034.6 110
71.0603 1415395.9 161
79.0542 36488.6 4
80.0494 20218.1 2
81.0335 19777.8 2
81.0574 13478.7 1
81.0698 248402.2 28
82.0651 31260.1 3
83.0603 13016.5 1
83.0728 27353.4 3
84.0444 25795.6 2
84.0808 39366.2 4
86.0349 25409.5 2
88.0869 34049 3
91.0545 11839.1 1
93.0699 57221.9 6
94.0651 29285.9 3
95.0604 126493.7 14
95.0856 261095.3 29
96.0443 105259.8 12
96.0683 9309.6 1
96.0808 43308.5 4
97.0397 848109.8 96
98.06 4678233.5 533
103.0542 9275.1 1
105.0698 45440.8 5
107.0729 370413 42
108.0682 13325 1
109.0761 66279.7 7
110.0601 39391.1 4
110.0964 38509 4
111.0792 21206 2
112.0757 10786.6 1
112.1121 88334.2 10
114.0662 102858.8 11
120.0807 62644.7 7
121.0761 10161.2 1
122.0712 157720 17
122.0837 15065.2 1
122.0964 244617.5 27
123.0553 112963.8 12
123.0805 33142.8 3
123.0915 43005.7 4
124.0632 27206.5 3
124.0758 12388.1 1
126.0661 55024.5 6
136.0996 16218.1 1
137.1072 35716.8 4
138.0662 423424.2 48
138.0915 45510.6 5
139.0741 353948.4 40
139.1231 22493.4 2
140.107 8755138 999
150.1026 590489.9 67
151.0867 30110.8 3
151.1228 36016.1 4
152.0817 86548.9 9
153.0897 19096.2 2
154.0975 39460.3 4
165.1023 1230057.6 140
166.0975 180241.9 20
167.1053 544225.4 62
168.1133 42470 4
180.1132 18114.4 2
182.1288 2090142.1 238
193.1336 1538198.2 175
208.1446 78064.5 8
210.16 4792488.5 546
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