ACCESSION: MSBNK-LCSB-LU081005
RECORD_TITLE: Cyprodinil; 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 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 9257
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9256
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 54246535.0625
MS$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$SPLASH: splash10-052f-7920000000-9eb0a1acaa3f89667ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.5
53.0386 C4H5+ 1 53.0386 0.39
54.0339 C3H4N+ 1 54.0338 1.43
55.0542 C4H7+ 1 55.0542 -0.51
56.0495 C3H6N+ 1 56.0495 1.19
58.0651 C3H8N+ 1 58.0651 0.4
65.0385 C5H5+ 1 65.0386 -0.77
66.0337 C4H4N+ 1 66.0338 -1.59
66.0464 C5H6+ 1 66.0464 -0.71
67.029 C3H3N2+ 1 67.0291 -1.48
67.0416 C4H5N+ 1 67.0417 -0.83
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -1.1
70.0651 C4H8N+ 1 70.0651 -0.28
77.0384 C6H5+ 1 77.0386 -1.67
78.0338 C5H4N+ 1 78.0338 -0.09
78.0463 C6H6+ 1 78.0464 -1.88
79.0542 C6H7+ 1 79.0542 -0.66
80.0494 C5H6N+ 1 80.0495 -0.73
81.0573 C5H7N+ 1 81.0573 0.44
81.0698 C6H9+ 1 81.0699 -0.44
82.0651 C5H8N+ 1 82.0651 -0.7
83.0604 C4H7N2+ 1 83.0604 -0.05
84.0808 C5H10N+ 1 84.0808 -0.12
89.0385 C7H5+ 1 89.0386 -0.48
90.0339 C6H4N+ 1 90.0338 1.02
91.0542 C7H7+ 1 91.0542 -0.17
92.0495 C6H6N+ 1 92.0495 -0.2
92.062 C7H8+ 1 92.0621 -0.4
93.0573 C6H7N+ 1 93.0573 -0.09
94.0412 C4H4N3+ 1 94.04 13.54
94.0651 C6H8N+ 1 94.0651 -0.32
95.0491 C4H5N3+ 1 95.0478 13.67
96.0808 C6H10N+ 1 96.0808 0.07
103.0416 C7H5N+ 1 103.0417 -0.46
103.0541 C8H7+ 1 103.0542 -1.45
104.0495 C7H6N+ 1 104.0495 -0.2
105.0447 C6H5N2+ 1 105.0447 0.09
106.0651 C7H8N+ 1 106.0651 -0.25
107.0603 C6H7N2+ 1 107.0604 -0.26
107.073 C7H9N+ 1 107.073 0.07
108.0683 C6H8N2+ 1 108.0682 0.63
108.0807 C7H10N+ 1 108.0808 -0.67
109.0648 C5H7N3+ 1 109.0634 12.51
109.076 C6H9N2+ 1 109.076 0.1
109.0885 C7H11N+ 1 109.0886 -0.76
115.0542 C9H7+ 1 115.0542 0.11
116.0494 C8H6N+ 1 116.0495 -0.36
117.0446 C7H5N2+ 1 117.0447 -1.21
117.0573 C8H7N+ 1 117.0573 -0.39
117.0698 C9H9+ 1 117.0699 -0.67
118.0525 C7H6N2+ 1 118.0525 -0.33
118.065 C8H8N+ 1 118.0651 -0.93
119.0603 C7H7N2+ 1 119.0604 -0.29
120.0809 C8H10N+ 1 120.0808 1.19
121.0761 C7H9N2+ 1 121.076 0.73
122.084 C7H10N2+ 1 122.0838 0.88
123.0916 C7H11N2+ 1 123.0917 -0.64
128.0494 C9H6N+ 1 128.0495 -0.88
128.0622 C10H8+ 1 128.0621 1.25
129.0696 C10H9+ 1 129.0699 -2.17
130.0401 C7H4N3+ 1 130.04 0.99
130.065 C9H8N+ 1 130.0651 -0.7
131.0604 C8H7N2+ 1 131.0604 -0.18
132.0682 C8H8N2+ 1 132.0682 -0.27
133.076 C8H9N2+ 1 133.076 -0.37
134.0712 C7H8N3+ 1 134.0713 -0.77
140.0494 C10H6N+ 1 140.0495 -0.67
141.0698 C11H9+ 1 141.0699 -0.67
142.0523 C9H6N2+ 1 142.0525 -1.57
142.0651 C10H8N+ 1 142.0651 0.02
143.0604 C9H7N2+ 1 143.0604 -0.05
143.0729 C10H9N+ 1 143.073 -0.18
144.0558 C8H6N3+ 1 144.0556 1.15
144.0807 C10H10N+ 1 144.0808 -0.26
145.0655 C8H7N3+ 1 145.0634 13.89
145.0759 C9H9N2+ 1 145.076 -0.75
148.0868 C8H10N3+ 1 148.0869 -0.77
150.1026 C8H12N3+ 1 150.1026 -0.01
153.0573 C11H7N+ 1 153.0573 0.1
154.0649 C11H8N+ 1 154.0651 -1.77
155.0605 C10H7N2+ 1 155.0604 1.04
156.0681 C10H8N2+ 1 156.0682 -0.71
156.0808 C11H10N+ 1 156.0808 0.45
157.076 C10H9N2+ 1 157.076 -0.2
158.0843 C10H10N2+ 1 158.0838 2.72
158.0963 C11H12N+ 1 158.0964 -0.68
159.0916 C10H11N2+ 1 159.0917 -0.35
160.0865 C9H10N3+ 1 160.0869 -2.6
165.07 C13H9+ 1 165.0699 0.65
166.0652 C12H8N+ 1 166.0651 0.68
167.0608 C11H7N2+ 1 167.0604 2.81
167.0729 C12H9N+ 1 167.073 -0.59
168.0683 C11H8N2+ 1 168.0682 0.63
168.0806 C12H10N+ 1 168.0808 -0.93
169.0637 C10H7N3+ 1 169.0634 1.38
169.0759 C11H9N2+ 1 169.076 -0.71
169.0889 C12H11N+ 1 169.0886 1.98
170.0838 C11H10N2+ 1 170.0838 -0.15
171.0916 C11H11N2+ 1 171.0917 -0.4
179.0603 C12H7N2+ 1 179.0604 -0.68
180.0809 C13H10N+ 1 180.0808 0.51
181.076 C12H9N2+ 1 181.076 -0.13
181.0887 C13H11N+ 1 181.0886 0.44
182.0715 C11H8N3+ 1 182.0713 1.16
182.0838 C12H10N2+ 1 182.0838 -0.28
182.0961 C13H12N+ 1 182.0964 -1.55
183.0792 C11H9N3+ 1 183.0791 0.51
183.0916 C12H11N2+ 1 183.0917 -0.26
184.0869 C11H10N3+ 1 184.0869 -0.14
184.0995 C12H12N2+ 1 184.0995 0.26
184.1123 C13H14N+ 1 184.1121 1.32
185.1073 C12H13N2+ 1 185.1073 -0.3
190.0648 C14H8N+ 1 190.0651 -1.49
191.0729 C14H9N+ 1 191.073 -0.35
192.0673 C13H8N2+ 1 192.0682 -4.52
192.0808 C14H10N+ 1 192.0808 0.08
193.0761 C13H9N2+ 1 193.076 0.27
193.0884 C14H11N+ 1 193.0886 -1.08
194.0839 C13H10N2+ 1 194.0838 0.14
195.0917 C13H11N2+ 1 195.0917 -0.07
196.0872 C12H10N3+ 1 196.0869 1.37
197.0948 C12H11N3+ 1 197.0947 0.07
197.1063 C13H13N2+ 1 197.1073 -5.44
198.1025 C12H12N3+ 1 198.1026 -0.36
199.1103 C12H13N3+ 1 199.1104 -0.64
199.1229 C13H15N2+ 1 199.123 -0.35
200.1186 C12H14N3+ 1 200.1182 1.67
206.0839 C14H10N2+ 1 206.0838 0.27
207.0916 C14H11N2+ 1 207.0917 -0.14
208.0878 C13H10N3+ 1 208.0869 4.44
208.0993 C14H12N2+ 1 208.0995 -0.85
209.1073 C14H13N2+ 1 209.1073 -0.16
210.1025 C13H12N3+ 1 210.1026 -0.2
211.1103 C13H13N3+ 1 211.1104 -0.46
224.1181 C14H14N3+ 1 224.1182 -0.47
225.1264 C14H15N3+ 1 225.126 1.59
226.1338 C14H16N3+ 1 226.1339 -0.35
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
51.0231 16485.1 2
53.0386 245619.5 42
54.0339 31014.6 5
55.0542 27772.6 4
56.0495 54815.8 9
58.0651 17435.3 3
65.0385 1237612.9 215
66.0337 44753.6 7
66.0464 108075.1 18
67.029 70393.4 12
67.0416 125533.9 21
67.0542 562884.6 98
68.0494 399458.5 69
70.0651 22955.3 4
77.0384 115950.3 20
78.0338 22677.2 3
78.0463 55486.3 9
79.0542 1296674.9 226
80.0494 677922.9 118
81.0573 65754.4 11
81.0698 762569.8 133
82.0651 388394.2 67
83.0604 67525.6 11
84.0808 145779.9 25
89.0385 176284.4 30
90.0339 12734.3 2
91.0542 2253424.5 393
92.0495 1348905.8 235
92.062 225565.5 39
93.0573 5724787 999
94.0412 22583.1 3
94.0651 371772.4 64
95.0491 649438.5 113
96.0808 25808.8 4
103.0416 18356.8 3
103.0541 14543.2 2
104.0495 340867.5 59
105.0447 345511.9 60
106.0651 1983855.6 346
107.0603 87779.4 15
107.073 142149.3 24
108.0683 525034.9 91
108.0807 2885149.5 503
109.0648 45350.3 7
109.076 259159.2 45
109.0885 76562.8 13
115.0542 134487.8 23
116.0494 535869.7 93
117.0446 72809.1 12
117.0573 497981.6 86
117.0698 66118 11
118.0525 1571913.5 274
118.065 562074.6 98
119.0603 1574967 274
120.0809 18815.7 3
121.0761 11588.3 2
122.084 10591.2 1
123.0916 142119.2 24
128.0494 50820.3 8
128.0622 22330.2 3
129.0696 13979.1 2
130.0401 34370.5 5
130.065 62901.9 10
131.0604 551357.1 96
132.0682 789708.2 137
133.076 1107554.9 193
134.0712 24840.9 4
140.0494 70228.1 12
141.0698 40966.7 7
142.0523 11079.7 1
142.0651 194136.2 33
143.0604 571783.9 99
143.0729 104415.4 18
144.0558 54012.5 9
144.0807 614137.7 107
145.0655 18122.3 3
145.0759 307215.3 53
148.0868 36470.3 6
150.1026 17755.9 3
153.0573 15292.1 2
154.0649 55618.9 9
155.0605 32631.2 5
156.0681 88982.9 15
156.0808 32184.2 5
157.076 110453.3 19
158.0843 44602.8 7
158.0963 38734.8 6
159.0916 268451.7 46
160.0865 15386.2 2
165.07 84704.7 14
166.0652 33272.6 5
167.0608 79452.1 13
167.0729 339592.3 59
168.0683 156558.1 27
168.0806 232356.4 40
169.0637 40989.4 7
169.0759 173881.5 30
169.0889 21439.8 3
170.0838 50492.7 8
171.0916 61730.1 10
179.0603 9973.5 1
180.0809 40398.5 7
181.076 106995.6 18
181.0887 23913 4
182.0715 23167.5 4
182.0838 139437.1 24
182.0961 63028.2 10
183.0792 169470.3 29
183.0916 158928.7 27
184.0869 402141.3 70
184.0995 30910 5
184.1123 22106.7 3
185.1073 252214.5 44
190.0648 15624.5 2
191.0729 76186 13
192.0673 14155.7 2
192.0808 43723.7 7
193.0761 304229 53
193.0884 43523 7
194.0839 523015.4 91
195.0917 22661.7 3
196.0872 55821.8 9
197.0948 98452.6 17
197.1063 17924.4 3
198.1025 175765.4 30
199.1103 49120.2 8
199.1229 29584.7 5
200.1186 15812.7 2
206.0839 14910.5 2
207.0916 292971.3 51
208.0878 16460 2
208.0993 161162.7 28
209.1073 335656 58
210.1025 990276.1 172
211.1103 184300.4 32
224.1181 237960.3 41
225.1264 18518.7 3
226.1338 2728062.5 476
//
