ACCESSION: MSBNK-LCSB-LU081006
RECORD_TITLE: Cyprodinil; 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 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 9231
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9230
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 61436817.1875
MS$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$SPLASH: splash10-0006-9600000000-cff61ddc8bbb4320d44b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.19
53.0386 C4H5+ 1 53.0386 0.68
54.0339 C3H4N+ 1 54.0338 0.86
55.0543 C4H7+ 1 55.0542 1.01
56.0495 C3H6N+ 1 56.0495 0.24
65.0386 C5H5+ 1 65.0386 -0.19
66.0338 C4H4N+ 1 66.0338 0.14
66.0464 C5H6+ 1 66.0464 0.1
67.0291 C3H3N2+ 1 67.0291 0
67.0416 C4H5N+ 1 67.0417 -0.04
67.0542 C5H7+ 1 67.0542 -0.19
68.0494 C4H6N+ 1 68.0495 -0.43
70.0651 C4H8N+ 1 70.0651 -0.71
77.0385 C6H5+ 1 77.0386 -0.68
78.0338 C5H4N+ 1 78.0338 -0.77
78.0464 C6H6+ 1 78.0464 0.37
79.0542 C6H7+ 1 79.0542 0.01
80.0495 C5H6N+ 1 80.0495 -0.16
81.0574 C5H7N+ 1 81.0573 1.01
81.0699 C6H9+ 1 81.0699 0.31
82.0651 C5H8N+ 1 82.0651 0.05
83.0604 C4H7N2+ 1 83.0604 0.31
84.0809 C5H10N+ 1 84.0808 0.97
89.0386 C7H5+ 1 89.0386 -0.05
90.0338 C6H4N+ 1 90.0338 0
91.0543 C7H7+ 1 91.0542 0.58
92.0495 C6H6N+ 1 92.0495 0.46
92.062 C7H8+ 1 92.0621 -0.4
93.0573 C6H7N+ 1 93.0573 0.48
94.0413 C4H4N3+ 1 94.04 13.86
94.0652 C6H8N+ 1 94.0651 0.33
95.0492 C4H5N3+ 1 95.0478 14.31
96.0809 C6H10N+ 1 96.0808 0.86
103.0415 C7H5N+ 1 103.0417 -1.05
103.0543 C8H7+ 1 103.0542 0.4
104.0495 C7H6N+ 1 104.0495 -0.12
105.0448 C6H5N2+ 1 105.0447 0.45
106.0652 C7H8N+ 1 106.0651 0.39
107.0604 C6H7N2+ 1 107.0604 0.1
107.0729 C7H9N+ 1 107.073 -0.07
108.0683 C6H8N2+ 1 108.0682 0.49
108.0808 C7H10N+ 1 108.0808 0.04
109.0648 C5H7N3+ 1 109.0634 12.65
109.0761 C6H9N2+ 1 109.076 0.45
109.0885 C7H11N+ 1 109.0886 -0.55
115.0543 C9H7+ 1 115.0542 0.3
116.0495 C8H6N+ 1 116.0495 0.23
117.0448 C7H5N2+ 1 117.0447 0.81
117.0573 C8H7N+ 1 117.0573 0.26
117.0699 C9H9+ 1 117.0699 0.17
118.0526 C7H6N2+ 1 118.0525 0.06
118.0651 C8H8N+ 1 118.0651 -0.48
119.0604 C7H7N2+ 1 119.0604 0.35
120.0811 C8H10N+ 1 120.0808 2.9
121.0761 C7H9N2+ 1 121.076 0.6
122.084 C7H10N2+ 1 122.0838 1.38
123.0917 C7H11N2+ 1 123.0917 0.29
128.0496 C9H6N+ 1 128.0495 0.67
128.0622 C10H8+ 1 128.0621 1.01
129.0697 C10H9+ 1 129.0699 -0.99
130.04 C7H4N3+ 1 130.04 0.28
130.0652 C9H8N+ 1 130.0651 0.36
131.0604 C8H7N2+ 1 131.0604 0.51
132.0682 C8H8N2+ 1 132.0682 0.3
133.076 C8H9N2+ 1 133.076 0.09
134.0715 C7H8N3+ 1 134.0713 1.5
137.0123 C9HN2+ 1 137.0134 -8.52
140.0495 C10H6N+ 1 140.0495 0.31
141.0698 C11H9+ 1 141.0699 -0.78
142.0528 C9H6N2+ 1 142.0525 1.43
142.0652 C10H8N+ 1 142.0651 0.45
143.0604 C9H7N2+ 1 143.0604 0.27
143.073 C10H9N+ 1 143.073 0.14
144.0558 C8H6N3+ 1 144.0556 1.36
144.0808 C10H10N+ 1 144.0808 -0.05
145.065 C8H7N3+ 1 145.0634 10.63
145.0759 C9H9N2+ 1 145.076 -0.65
148.0869 C8H10N3+ 1 148.0869 0.16
150.1025 C8H12N3+ 1 150.1026 -0.41
152.0623 C12H8+ 1 152.0621 1.36
153.0573 C11H7N+ 1 153.0573 0.3
154.065 C11H8N+ 1 154.0651 -1.07
155.0607 C10H7N2+ 1 155.0604 2.12
156.0683 C10H8N2+ 1 156.0682 0.37
156.0808 C11H10N+ 1 156.0808 0.25
157.0761 C10H9N2+ 1 157.076 0.38
158.0837 C10H10N2+ 1 158.0838 -0.66
158.0968 C11H12N+ 1 158.0964 2.41
159.0916 C10H11N2+ 1 159.0917 -0.35
165.07 C13H9+ 1 165.0699 0.65
166.0651 C12H8N+ 1 166.0651 -0.24
167.0611 C11H7N2+ 1 167.0604 4.64
167.073 C12H9N+ 1 167.073 0.14
168.0683 C11H8N2+ 1 168.0682 0.36
168.0806 C12H10N+ 1 168.0808 -0.93
169.0637 C10H7N3+ 1 169.0634 1.38
169.0759 C11H9N2+ 1 169.076 -0.71
170.0839 C11H10N2+ 1 170.0838 0.12
171.0916 C11H11N2+ 1 171.0917 -0.4
179.0604 C12H7N2+ 1 179.0604 0.34
180.0808 C13H10N+ 1 180.0808 0.34
181.0759 C12H9N2+ 1 181.076 -0.47
181.0887 C13H11N+ 1 181.0886 0.7
182.0715 C11H8N3+ 1 182.0713 1.41
182.0839 C12H10N2+ 1 182.0838 0.31
182.0965 C13H12N+ 1 182.0964 0.29
183.0791 C11H9N3+ 1 183.0791 0.09
183.0919 C12H11N2+ 1 183.0917 1.08
184.0869 C11H10N3+ 1 184.0869 0.11
184.0968 C12H12N2+ 1 184.0995 -14.49
184.112 C13H14N+ 1 184.1121 -0.33
185.1076 C12H13N2+ 1 185.1073 1.27
190.0652 C14H8N+ 1 190.0651 0.27
191.0732 C14H9N+ 1 191.073 1.49
192.0684 C13H8N2+ 1 192.0682 1.04
192.0809 C14H10N+ 1 192.0808 0.47
193.0762 C13H9N2+ 1 193.076 0.83
193.0879 C14H11N+ 1 193.0886 -3.53
194.0839 C13H10N2+ 1 194.0838 0.38
195.0906 C13H11N2+ 1 195.0917 -5.47
196.087 C12H10N3+ 1 196.0869 0.28
197.0945 C12H11N3+ 1 197.0947 -1.47
198.1027 C12H12N3+ 1 198.1026 0.79
199.1106 C12H13N3+ 1 199.1104 1.04
206.0838 C14H10N2+ 1 206.0838 -0.17
207.0917 C14H11N2+ 1 207.0917 0.3
208.0888 C13H10N3+ 1 208.0869 9.21
208.0994 C14H12N2+ 1 208.0995 -0.34
209.1072 C14H13N2+ 1 209.1073 -0.67
210.1026 C13H12N3+ 1 210.1026 0.17
211.1101 C13H13N3+ 1 211.1104 -1.25
224.1183 C14H14N3+ 1 224.1182 0.41
226.1339 C14H16N3+ 1 226.1339 0.25
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
51.0229 12995 2
53.0386 546986.3 84
54.0339 40878.6 6
55.0543 32308.7 4
56.0495 64309 9
65.0386 1842034.6 283
66.0338 66861.5 10
66.0464 308605.7 47
67.0291 161083 24
67.0416 223339.5 34
67.0542 408549 62
68.0494 431973.2 66
70.0651 15120.1 2
77.0385 277959.8 42
78.0338 52981.2 8
78.0464 99496.1 15
79.0542 1544794.1 237
80.0495 641064.9 98
81.0574 100380.8 15
81.0699 654818.8 100
82.0651 314660.8 48
83.0604 65479.8 10
84.0809 112433.4 17
89.0386 369947.8 56
90.0338 32422.5 4
91.0543 2468699.5 380
92.0495 1280247.9 197
92.062 150625.6 23
93.0573 6488630 999
94.0413 49734.5 7
94.0652 448076.1 68
95.0492 1219975.2 187
96.0809 23800.1 3
103.0415 29163.8 4
103.0543 15457.2 2
104.0495 338177.3 52
105.0448 552427.1 85
106.0652 1163454.6 179
107.0604 72781.8 11
107.0729 178954.5 27
108.0683 411942.5 63
108.0808 1247179.6 192
109.0648 45980 7
109.0761 118287.8 18
109.0885 25579.9 3
115.0543 187917.6 28
116.0495 396455.2 61
117.0448 72351.4 11
117.0573 429616.6 66
117.0699 33004.5 5
118.0526 1582554.4 243
118.0651 297349.9 45
119.0604 1028181 158
120.0811 11500 1
121.0761 16654.1 2
122.084 11945.6 1
123.0917 47445.6 7
128.0496 47422.7 7
128.0622 19669.6 3
129.0697 17323.6 2
130.04 62947.1 9
130.0652 67467.6 10
131.0604 599913.1 92
132.0682 577812.2 88
133.076 352264.9 54
134.0715 23375.7 3
137.0123 9373.1 1
140.0495 91859.9 14
141.0698 29893.3 4
142.0528 13955.5 2
142.0652 99523.8 15
143.0604 350362.7 53
143.073 103329.4 15
144.0558 28092.2 4
144.0808 184971.4 28
145.065 22696.5 3
145.0759 156464.8 24
148.0869 45379.8 6
150.1025 14720.1 2
152.0623 11691.1 1
153.0573 12770.2 1
154.065 58377.8 8
155.0607 49561.4 7
156.0683 81983.7 12
156.0808 17291.6 2
157.0761 59988.9 9
158.0837 28504.8 4
158.0968 15187.7 2
159.0916 94896.6 14
165.07 62163.3 9
166.0651 67498.2 10
167.0611 43377.4 6
167.073 375022.3 57
168.0683 146932.6 22
168.0806 119126.5 18
169.0637 50481.1 7
169.0759 140779.4 21
170.0839 38162.8 5
171.0916 35644.7 5
179.0604 17994.2 2
180.0808 47011.8 7
181.0759 124519.4 19
181.0887 19626.4 3
182.0715 64069.9 9
182.0839 117072.9 18
182.0965 19028.4 2
183.0791 109172.1 16
183.0919 95441.7 14
184.0869 151985.8 23
184.0968 12328.9 1
184.112 9587.6 1
185.1076 58749.6 9
190.0652 16445.7 2
191.0732 48728.5 7
192.0684 19871.8 3
192.0809 20722.6 3
193.0762 437178.6 67
193.0879 29084.8 4
194.0839 295888.3 45
195.0906 18340.7 2
196.087 47419 7
197.0945 60202.6 9
198.1027 69553.8 10
199.1106 17043.4 2
206.0838 40287.7 6
207.0917 322242.5 49
208.0888 11320.1 1
208.0994 59673.1 9
209.1072 54517.8 8
210.1026 576118 88
211.1101 33226.1 5
224.1183 141032.3 21
226.1339 272040.5 41
//
