ACCESSION: MSBNK-LCSB-LU035606
RECORD_TITLE: Ethirimol; 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 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 6930
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6927
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.266 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 33238059.0625
MS$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$SPLASH: splash10-006t-9200000000-f5327d3d15a658efe048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.53
54.0338 C3H4N+ 1 54.0338 -0.55
55.0178 C3H3O+ 1 55.0178 -0.01
55.0543 C4H7+ 1 55.0542 0.46
56.0495 C3H6N+ 1 56.0495 0.58
57.0334 C3H5O+ 1 57.0335 -1.85
57.0573 C3H7N+ 1 57.0573 -0.01
57.0699 C4H9+ 1 57.0699 0.27
58.0652 C3H8N+ 1 58.0651 0.67
60.0556 CH6N3+ 1 60.0556 0.09
65.0385 C5H5+ 1 65.0386 -0.89
66.0465 C5H6+ 1 66.0464 1.02
67.0542 C5H7+ 1 67.0542 -0.3
68.0494 C4H6N+ 1 68.0495 -0.54
69.0083 C2HN2O+ 1 69.0083 -0.2
69.0573 C4H7N+ 1 69.0573 -0.47
69.0699 C5H9+ 1 69.0699 -0.17
70.0651 C4H8N+ 1 70.0651 -0.39
71.0603 C3H7N2+ 1 71.0604 -0.48
78.0339 C5H4N+ 1 78.0338 1.18
79.0542 C6H7+ 1 79.0542 -0.28
80.0495 C5H6N+ 1 80.0495 -0.26
81.0335 C5H5O+ 1 81.0335 0.51
81.0448 C4H5N2+ 1 81.0447 0.57
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.03
82.0651 C5H8N+ 1 82.0651 0.23
83.073 C5H9N+ 1 83.073 0
84.0444 C4H6NO+ 1 84.0444 0.62
84.0555 C3H6N3+ 1 84.0556 -1.69
84.0808 C5H10N+ 1 84.0808 -0.03
86.0349 C2H4N3O+ 1 86.0349 0.29
86.0599 C4H8NO+ 1 86.06 -1.11
88.087 C3H10N3+ 2 88.0869 0.83
91.0542 C7H7+ 1 91.0542 0
92.0495 C6H6N+ 1 92.0495 0.79
93.0699 C7H9+ 1 93.0699 0.53
94.0652 C6H8N+ 1 94.0651 0.33
95.0493 C6H7O+ 1 95.0491 1.39
95.0604 C5H7N2+ 1 95.0604 0.39
95.0855 C7H11+ 1 95.0855 -0.15
96.0444 C5H6NO+ 1 96.0444 0.16
96.0556 C4H6N3+ 2 96.0556 0.21
96.0682 C5H8N2+ 1 96.0682 0.34
96.0808 C6H10N+ 1 96.0808 0.55
97.0397 C4H5N2O+ 1 97.0396 0.92
98.0601 C5H8NO+ 1 98.06 0.14
103.0542 C8H7+ 1 103.0542 -0.12
105.0448 C6H5N2+ 1 105.0447 1.11
105.07 C8H9+ 1 105.0699 0.76
106.0652 C7H8N+ 1 106.0651 0.39
107.073 C7H9N+ 1 107.073 0.14
108.0681 C6H8N2+ 1 108.0682 -0.57
108.0808 C7H10N+ 1 108.0808 -0.17
109.076 C6H9N2+ 1 109.076 -0.11
110.0601 C6H8NO+ 1 110.06 0.81
110.0713 C5H8N3+ 2 110.0713 0.16
110.0964 C7H12N+ 1 110.0964 -0.3
111.0791 C5H9N3+ 2 111.0791 -0.01
112.0758 C6H10NO+ 1 112.0757 1.01
112.1121 C7H14N+ 1 112.1121 0.45
114.0662 C4H8N3O+ 1 114.0662 0.51
120.0808 C8H10N+ 1 120.0808 0.17
121.0762 C7H9N2+ 1 121.076 1.74
122.0712 C6H8N3+ 2 122.0713 -0.22
122.0839 C7H10N2+ 1 122.0838 0.26
122.0964 C8H12N+ 1 122.0964 -0.2
123.0552 C6H7N2O+ 1 123.0553 -0.57
123.0805 C8H11O+ 2 123.0804 0.37
123.0917 C7H11N2+ 1 123.0917 -0.02
124.0631 C6H8N2O+ 1 124.0631 -0.29
124.0869 C6H10N3+ 2 124.0869 -0.58
125.0583 C5H7N3O+ 1 125.0584 -0.54
126.0661 C5H8N3O+ 1 126.0662 -0.69
135.0919 C8H11N2+ 1 135.0917 1.83
136.0994 C8H12N2+ 1 136.0995 -0.63
137.0711 C7H9N2O+ 1 137.0709 0.91
137.107 C8H13N2+ 1 137.1073 -2.27
138.0662 C6H8N3O+ 1 138.0662 0.28
139.0741 C6H9N3O+ 1 139.074 0.3
140.107 C8H14NO+ 1 140.107 0.06
150.1025 C8H12N3+ 2 150.1026 -0.21
152.0819 C7H10N3O+ 1 152.0818 0.69
153.0895 C7H11N3O+ 1 153.0897 -1.09
165.1023 C9H13N2O+ 1 165.1022 0.38
166.0974 C8H12N3O+ 1 166.0975 -0.51
167.1055 C8H13N3O+ 1 167.1053 1.06
182.1289 C9H16N3O+ 1 182.1288 0.38
193.1339 C11H17N2O+ 1 193.1335 1.75
208.1449 C11H18N3O+ 1 208.1444 2
210.1599 C11H20N3O+ 1 210.1601 -1.02
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 22465.4 5
53.0386 215502.8 50
54.0338 53606.6 12
55.0178 79194.1 18
55.0543 608100.1 143
56.0495 55514.5 13
57.0334 9202.7 2
57.0573 15520.2 3
57.0699 23289.4 5
58.0652 78565.6 18
60.0556 15684.8 3
65.0385 51382.9 12
66.0465 34498.7 8
67.0542 542375.2 128
68.0494 125029.4 29
69.0083 850999.6 201
69.0573 110581.5 26
69.0699 60070.7 14
70.0651 3014532 712
71.0603 1313884.8 310
78.0339 15575 3
79.0542 106761.5 25
80.0495 58277 13
81.0335 34376.9 8
81.0448 66064.2 15
81.0573 46287.8 10
81.0699 201644 47
82.0651 114013.9 26
83.073 283060.4 66
84.0444 104847.4 24
84.0555 7447 1
84.0808 63538.2 15
86.0349 27462.2 6
86.0599 10363.9 2
88.087 11733.1 2
91.0542 57661.9 13
92.0495 27869 6
93.0699 121436 28
94.0652 60980.7 14
95.0493 39940 9
95.0604 366762.9 86
95.0855 222910.5 52
96.0444 445217.6 105
96.0556 46406.5 10
96.0682 31143 7
96.0808 45958.9 10
97.0397 181307.9 42
98.0601 4226425.5 999
103.0542 16912.9 3
105.0448 13225.6 3
105.07 51464.5 12
106.0652 24381.7 5
107.073 450423.4 106
108.0681 38735.4 9
108.0808 10819.9 2
109.076 61221.4 14
110.0601 78334.8 18
110.0713 117346.3 27
110.0964 26908.8 6
111.0791 121835.4 28
112.0758 10443.4 2
112.1121 28213 6
114.0662 39804.6 9
120.0808 60489 14
121.0762 36200.3 8
122.0712 115518.4 27
122.0839 46997.7 11
122.0964 72977.5 17
123.0552 76159.5 18
123.0805 8788.9 2
123.0917 19972.5 4
124.0631 35342.3 8
124.0869 21426.7 5
125.0583 6207 1
126.0661 14759.1 3
135.0919 8839.5 2
136.0994 5946.8 1
137.0711 4816.6 1
137.107 6044.6 1
138.0662 566369.2 133
139.0741 253979.5 60
140.107 894507.9 211
150.1025 86459.8 20
152.0819 89013.2 21
153.0895 4688.6 1
165.1023 151395 35
166.0974 43247.3 10
167.1055 51518.4 12
182.1289 82944 19
193.1339 32440.2 7
208.1449 6071.1 1
210.1599 28581.1 6
//
