ACCESSION: MSBNK-LCSB-LU081004
RECORD_TITLE: Cyprodinil; 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 810
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 9280
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9279
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.1266
CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS
121552-61-2
CH$LINK: CHEBI
4045
CH$LINK: KEGG
C10914
CH$LINK: PUBCHEM
CID:86367
CH$LINK: INCHIKEY
HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77885
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57673286.25
MS$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$SPLASH: splash10-004i-3980000000-83caf5e48d43eb897939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.47
56.0495 C3H6N+ 1 56.0495 0.65
65.0385 C5H5+ 1 65.0386 -0.89
66.0463 C5H6+ 1 66.0464 -1.4
67.029 C3H3N2+ 1 67.0291 -0.91
67.0417 C4H5N+ 1 67.0417 0.42
67.0542 C5H7+ 1 67.0542 -0.3
68.0494 C4H6N+ 1 68.0495 -0.87
77.0382 C6H5+ 1 77.0386 -5.04
79.0542 C6H7+ 1 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -0.73
81.0699 C6H9+ 1 81.0699 -0.25
82.0651 C5H8N+ 1 82.0651 -0.42
83.0602 C4H7N2+ 1 83.0604 -1.89
84.0807 C5H10N+ 1 84.0808 -0.48
89.0385 C7H5+ 1 89.0386 -1.25
91.0542 C7H7+ 1 91.0542 -0.09
92.0494 C6H6N+ 1 92.0495 -0.29
92.0621 C7H8+ 1 92.0621 0.02
93.0573 C6H7N+ 1 93.0573 0.07
94.0651 C6H8N+ 1 94.0651 0.25
95.0491 C4H5N3+ 1 95.0478 13.99
96.0809 C6H10N+ 1 96.0808 1.02
104.0494 C7H6N+ 1 104.0495 -0.49
105.0448 C6H5N2+ 1 105.0447 0.96
106.0651 C7H8N+ 1 106.0651 -0.11
107.0603 C6H7N2+ 1 107.0604 -0.33
107.073 C7H9N+ 1 107.073 0.29
108.0683 C6H8N2+ 1 108.0682 1.2
108.0807 C7H10N+ 1 108.0808 -0.45
109.0647 C5H7N3+ 1 109.0634 11.53
109.076 C6H9N2+ 1 109.076 -0.04
109.0886 C7H11N+ 1 109.0886 -0.34
115.0541 C9H7+ 1 115.0542 -0.69
116.0494 C8H6N+ 1 116.0495 -0.62
117.0446 C7H5N2+ 1 117.0447 -0.69
117.0573 C8H7N+ 1 117.0573 -0.32
117.0699 C9H9+ 1 117.0699 -0.02
118.0525 C7H6N2+ 1 118.0525 -0.39
118.065 C8H8N+ 1 118.0651 -0.87
119.0604 C7H7N2+ 1 119.0604 -0.03
123.0917 C7H11N2+ 1 123.0917 -0.15
130.065 C9H8N+ 1 130.0651 -0.82
131.0604 C8H7N2+ 1 131.0604 0.17
132.0682 C8H8N2+ 1 132.0682 0.07
132.0807 C9H10N+ 1 132.0808 -0.87
133.076 C8H9N2+ 1 133.076 -0.25
134.0837 C8H10N2+ 1 134.0838 -1.02
140.0494 C10H6N+ 1 140.0495 -0.56
141.0698 C11H9+ 1 141.0699 -0.89
142.0651 C10H8N+ 1 142.0651 0.02
143.0603 C9H7N2+ 1 143.0604 -0.26
143.073 C10H9N+ 1 143.073 0.46
144.0807 C10H10N+ 1 144.0808 -0.37
145.076 C9H9N2+ 1 145.076 -0.12
148.0869 C8H10N3+ 1 148.0869 0.06
152.062 C12H8+ 1 152.0621 -0.24
154.0652 C11H8N+ 1 154.0651 0.31
156.068 C10H8N2+ 1 156.0682 -1.39
156.0806 C11H10N+ 1 156.0808 -1.22
157.076 C10H9N2+ 1 157.076 0.09
158.0839 C10H10N2+ 1 158.0838 0.21
158.0963 C11H12N+ 1 158.0964 -0.78
159.0917 C10H11N2+ 1 159.0917 0.22
165.0698 C13H9+ 1 165.0699 -0.65
167.0603 C11H7N2+ 1 167.0604 -0.66
167.0728 C12H9N+ 1 167.073 -0.95
168.0684 C11H8N2+ 1 168.0682 1.45
168.0807 C12H10N+ 1 168.0808 -0.29
169.0631 C10H7N3+ 1 169.0634 -1.77
169.0759 C11H9N2+ 1 169.076 -0.71
169.0885 C12H11N+ 1 169.0886 -0.82
170.084 C11H10N2+ 1 170.0838 1.02
171.0917 C11H11N2+ 1 171.0917 0.23
180.0807 C13H10N+ 1 180.0808 -0.42
181.076 C12H9N2+ 1 181.076 -0.13
181.0889 C13H11N+ 1 181.0886 1.62
182.0838 C12H10N2+ 1 182.0838 -0.53
182.0964 C13H12N+ 1 182.0964 -0.13
183.079 C11H9N3+ 1 183.0791 -0.41
183.0916 C12H11N2+ 1 183.0917 -0.51
184.0869 C11H10N3+ 1 184.0869 -0.14
184.1119 C13H14N+ 1 184.1121 -0.83
185.1073 C12H13N2+ 1 185.1073 -0.21
191.073 C14H9N+ 1 191.073 0.45
192.081 C14H10N+ 1 192.0808 1.03
193.076 C13H9N2+ 1 193.076 -0.36
193.0885 C14H11N+ 1 193.0886 -0.77
194.0838 C13H10N2+ 1 194.0838 -0.09
195.0913 C13H11N2+ 1 195.0917 -1.79
196.0867 C12H10N3+ 1 196.0869 -1.12
197.0947 C12H11N3+ 1 197.0947 -0.39
197.1058 C13H13N2+ 1 197.1073 -7.6
198.1026 C12H12N3+ 1 198.1026 -0.05
199.111 C12H13N3+ 1 199.1104 2.88
199.1228 C13H15N2+ 1 199.123 -1.04
200.1183 C12H14N3+ 1 200.1182 0.38
207.0917 C14H11N2+ 1 207.0917 -0.07
208.0994 C14H12N2+ 1 208.0995 -0.41
209.1073 C14H13N2+ 1 209.1073 0.05
210.1025 C13H12N3+ 1 210.1026 -0.27
211.1104 C13H13N3+ 1 211.1104 -0.1
224.1183 C14H14N3+ 1 224.1182 0.41
225.1256 C14H15N3+ 1 225.126 -2.14
226.1338 C14H16N3+ 1 226.1339 -0.42
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.0386 65792.5 4
56.0495 28410.7 2
65.0385 340171.6 24
66.0463 14577.1 1
67.029 24878.3 1
67.0417 39724.1 2
67.0542 384730.3 27
68.0494 180972.4 12
77.0382 46684 3
79.0542 384006.7 27
80.0494 347562.5 24
81.0699 376573.8 26
82.0651 230594.8 16
83.0602 66192.3 4
84.0807 117903.5 8
89.0385 44459.2 3
91.0542 1022357.6 72
92.0494 801908.6 56
92.0621 111577.4 7
93.0573 2468125.5 174
94.0651 215645.6 15
95.0491 142064.2 10
96.0809 20043.8 1
104.0494 140268.8 9
105.0448 101515 7
106.0651 1333486 94
107.0603 83303.3 5
107.073 84325.8 5
108.0683 337427.9 23
108.0807 3274929.8 232
109.0647 25419.1 1
109.076 303597.2 21
109.0886 108195.4 7
115.0541 50899.1 3
116.0494 260697.5 18
117.0446 31242.1 2
117.0573 281092.6 19
117.0699 50686.1 3
118.0525 777908.9 55
118.065 532079.9 37
119.0604 1163570.4 82
123.0917 253586 17
130.065 45268.7 3
131.0604 283923.9 20
132.0682 487367 34
132.0807 34248.9 2
133.076 1720733.8 121
134.0837 23094.9 1
140.0494 20690.9 1
141.0698 19336.5 1
142.0651 135072.6 9
143.0603 404363.7 28
143.073 72637.4 5
144.0807 1073133.4 76
145.076 208053.5 14
148.0869 26804.5 1
152.062 15321.5 1
154.0652 15020.1 1
156.068 27885.3 1
156.0806 25420.1 1
157.076 60978.2 4
158.0839 45201.3 3
158.0963 80752.5 5
159.0917 410051.6 29
165.0698 44630.9 3
167.0603 36055.4 2
167.0728 164562.7 11
168.0684 62725.9 4
168.0807 262242.5 18
169.0631 21008.2 1
169.0759 196261.8 13
169.0885 20009.9 1
170.084 44202.6 3
171.0917 67249.9 4
180.0807 14838.6 1
181.076 55814.3 3
181.0889 17306.3 1
182.0838 86216.9 6
182.0964 67891.9 4
183.079 109450.4 7
183.0916 200490.6 14
184.0869 550192.9 39
184.1119 30060.8 2
185.1073 494933.6 35
191.073 38059.1 2
192.081 57711.8 4
193.076 89532.2 6
193.0885 23777.6 1
194.0838 377248.8 26
195.0913 28056.2 1
196.0867 54777.8 3
197.0947 113095.2 8
197.1058 15430.8 1
198.1026 210101.2 14
199.111 42277.5 2
199.1228 48192.9 3
200.1183 21338 1
207.0917 125423.7 8
208.0994 151315.3 10
209.1073 682861.7 48
210.1025 1026073.8 72
211.1104 317486.1 22
224.1183 196900.5 13
225.1256 46933.8 3
226.1338 14090872 999
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