ACCESSION: MSBNK-LCSB-LU111406
RECORD_TITLE: Mepanipyrim; 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 1114
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9294
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9293
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Mepanipyrim
CH$NAME: 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13N3
CH$EXACT_MASS: 223.1109
CH$SMILES: CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
CH$IUPAC: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
CH$LINK: CAS
110235-47-7
CH$LINK: CHEBI
6751
CH$LINK: KEGG
C10919
CH$LINK: PUBCHEM
CID:86296
CH$LINK: INCHIKEY
CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77839
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.957 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45172692.3125
MS$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$SPLASH: splash10-0a6s-9810000000-24b51aa7741dab45147a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.53
53.0386 C4H5+ 1 53.0386 0.76
54.0338 C3H4N+ 1 54.0338 0.18
55.0542 C4H7+ 1 55.0542 0.28
56.0495 C3H6N+ 1 56.0495 0.14
63.0229 C5H3+ 1 63.0229 -0.14
65.0386 C5H5+ 1 65.0386 -0.03
66.0338 C4H4N+ 1 66.0338 -0.16
66.0464 C5H6+ 1 66.0464 -0.55
67.0291 C3H3N2+ 1 67.0291 -0.17
67.0416 C4H5N+ 1 67.0417 -0.21
67.0542 C5H7+ 1 67.0542 0.09
68.0495 C4H6N+ 1 68.0495 -0.26
70.0651 C4H8N+ 1 70.0651 -0.75
77.0386 C6H5+ 1 77.0386 -0.16
78.0338 C5H4N+ 1 78.0338 0.05
78.0464 C6H6+ 1 78.0464 0.41
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 -0.18
81.0448 C4H5N2+ 1 81.0447 1.45
81.0573 C5H7N+ 1 81.0573 0.1
81.0701 C6H9+ 1 81.0699 3.07
82.0525 C4H6N2+ 1 82.0525 -0.12
82.0652 C5H8N+ 1 82.0651 0.59
89.0386 C7H5+ 1 89.0386 -0.11
90.0339 C6H4N+ 1 90.0338 0.44
91.0291 C5H3N2+ 1 91.0291 -0.01
91.0418 C6H5N+ 1 91.0417 1.21
91.0543 C7H7+ 1 91.0542 0.6
92.0495 C6H6N+ 1 92.0495 0.39
93.0448 C5H5N2+ 1 93.0447 0.76
93.0573 C6H7N+ 1 93.0573 0.49
94.0414 C4H4N3+ 1 94.04 14.76
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C4H5N3+ 1 95.0478 14.39
103.0417 C7H5N+ 1 103.0417 0.59
103.0542 C8H7+ 1 103.0542 -0.4
104.0495 C7H6N+ 1 104.0495 0.19
105.0448 C6H5N2+ 1 105.0447 0.62
105.0573 C7H7N+ 1 105.0573 0.01
106.0651 C7H8N+ 1 106.0651 0.19
107.0604 C6H7N2+ 1 107.0604 0.19
107.073 C7H9N+ 1 107.073 0.3
109.0648 C5H7N3+ 1 109.0634 12.26
114.0339 C8H4N+ 1 114.0338 0.55
115.0543 C9H7+ 1 115.0542 0.37
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 0.01
118.0527 C7H6N2+ 1 118.0525 0.92
118.0651 C8H8N+ 1 118.0651 0.05
119.0604 C7H7N2+ 1 119.0604 0.5
120.0681 C7H8N2+ 1 120.0682 -0.55
121.076 C7H9N2+ 1 121.076 0.19
128.0494 C9H6N+ 1 128.0495 -0.2
128.0623 C10H8+ 1 128.0621 1.8
129.0447 C8H5N2+ 1 129.0447 -0.03
129.0574 C9H7N+ 1 129.0573 0.53
129.0699 C10H9+ 1 129.0699 -0.08
130.04 C7H4N3+ 1 130.04 0.37
130.0526 C8H6N2+ 1 130.0525 0.23
130.0651 C9H8N+ 1 130.0651 0.09
131.0604 C8H7N2+ 1 131.0604 0.25
132.0683 C8H8N2+ 1 132.0682 0.39
132.0807 C9H10N+ 1 132.0808 -0.21
133.0886 C9H11N+ 1 133.0886 0.16
139.0542 C11H7+ 1 139.0542 0.16
140.0495 C10H6N+ 1 140.0495 0.09
141.0573 C10H7N+ 1 141.0573 -0.21
141.0697 C11H9+ 1 141.0699 -0.99
142.0652 C10H8N+ 1 142.0651 0.56
143.0604 C9H7N2+ 1 143.0604 0.49
143.073 C10H9N+ 1 143.073 0.37
144.0808 C10H10N+ 1 144.0808 0.17
145.0647 C8H7N3+ 1 145.0634 8.86
146.0712 C8H8N3+ 1 146.0713 -0.58
147.0792 C8H9N3+ 1 147.0791 0.9
148.0871 C8H10N3+ 1 148.0869 1.12
152.0622 C12H8+ 1 152.0621 1.01
153.0698 C12H9+ 1 153.0699 -0.47
154.0651 C11H8N+ 1 154.0651 -0.02
155.0606 C10H7N2+ 1 155.0604 1.4
155.0728 C11H9N+ 1 155.073 -0.89
156.0685 C10H8N2+ 1 156.0682 1.7
156.0808 C11H10N+ 1 156.0808 0.41
157.0761 C10H9N2+ 1 157.076 0.36
157.0886 C11H11N+ 1 157.0886 0.14
158.0839 C10H10N2+ 1 158.0838 0.47
159.0917 C10H11N2+ 1 159.0917 0.01
163.0541 C13H7+ 1 163.0542 -0.89
164.0495 C12H6N+ 1 164.0495 -0.1
165.0573 C12H7N+ 1 165.0573 -0.27
165.07 C13H9+ 1 165.0699 0.64
166.0653 C12H8N+ 1 166.0651 0.85
167.0608 C11H7N2+ 1 167.0604 2.25
167.073 C12H9N+ 1 167.073 0.04
168.0682 C11H8N2+ 1 168.0682 0.17
169.0642 C10H7N3+ 1 169.0634 4.45
169.0759 C11H9N2+ 1 169.076 -0.45
170.0963 C12H12N+ 1 170.0964 -0.89
178.0651 C13H8N+ 1 178.0651 -0.29
179.0606 C12H7N2+ 1 179.0604 1.11
179.073 C13H9N+ 1 179.073 0.41
180.0807 C13H10N+ 1 180.0808 -0.16
181.076 C12H9N2+ 1 181.076 0.13
182.084 C12H10N2+ 1 182.0838 0.73
183.0792 C11H9N3+ 1 183.0791 0.76
183.0917 C12H11N2+ 1 183.0917 0.25
184.0868 C11H10N3+ 1 184.0869 -0.47
190.0649 C14H8N+ 1 190.0651 -1.41
191.0605 C13H7N2+ 1 191.0604 0.79
191.0727 C14H9N+ 1 191.073 -1.46
192.0682 C13H8N2+ 1 192.0682 0.17
193.0762 C13H9N2+ 1 193.076 0.75
194.0714 C12H8N3+ 1 194.0713 0.78
194.0838 C13H10N2+ 1 194.0838 -0.1
195.0918 C13H11N2+ 1 195.0917 0.87
196.0868 C12H10N3+ 1 196.0869 -0.58
196.0994 C13H12N2+ 1 196.0995 -0.52
197.0955 C12H11N3+ 1 197.0947 4.02
197.1072 C13H13N2+ 1 197.1073 -0.88
205.0761 C14H9N2+ 1 205.076 0.54
206.0839 C14H10N2+ 1 206.0838 0.41
207.0792 C13H9N3+ 1 207.0791 0.6
207.0917 C14H11N2+ 1 207.0917 -0.01
208.0871 C13H10N3+ 1 208.0869 0.62
208.0986 C14H12N2+ 1 208.0995 -4.23
209.0949 C13H11N3+ 1 209.0947 0.57
221.0949 C14H11N3+ 1 221.0947 0.68
222.1027 C14H12N3+ 1 222.1026 0.7
223.1107 C14H13N3+ 1 223.1104 1.48
224.1183 C14H14N3+ 1 224.1182 0.41
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
51.023 23336.2 7
53.0386 934731.6 305
54.0338 91812.4 29
55.0542 12268.4 4
56.0495 24709.3 8
63.0229 568699.9 185
65.0386 710689.2 232
66.0338 1481838.4 484
66.0464 92435.9 30
67.0291 765821.4 250
67.0416 167727 54
67.0542 192926.8 63
68.0495 39202.5 12
70.0651 9388.3 3
77.0386 1011060.8 330
78.0338 100396.5 32
78.0464 165443.9 54
79.0542 1698934.1 555
80.0495 659666.4 215
81.0448 14521.5 4
81.0573 76220.6 24
81.0701 17394.4 5
82.0525 28472.7 9
82.0652 54031.1 17
89.0386 222748.2 72
90.0339 529817.4 173
91.0291 41082.3 13
91.0418 130204.5 42
91.0543 267323.1 87
92.0495 436514.2 142
93.0448 34655.8 11
93.0573 452780.5 147
94.0414 117494.1 38
94.0652 762395.2 249
95.0492 3057712.8 999
103.0417 93419.2 30
103.0542 17751.8 5
104.0495 1308550.9 427
105.0448 1224656.2 400
105.0573 64697.2 21
106.0651 2338412.5 763
107.0604 168808 55
107.073 57023.4 18
109.0648 27886.1 9
114.0339 29901.6 9
115.0543 561732.1 183
116.0495 253066.2 82
117.0573 144050 47
118.0527 51369.5 16
118.0651 208908.9 68
119.0604 664168.5 216
120.0681 21636.4 7
121.076 232768.2 76
128.0494 65209 21
128.0623 56979 18
129.0447 54647.9 17
129.0574 33273.4 10
129.0699 52245.5 17
130.04 86289.1 28
130.0526 33468.1 10
130.0651 99076.7 32
131.0604 391437.7 127
132.0683 110983.6 36
132.0807 59373.2 19
133.0886 52196.3 17
139.0542 109481.9 35
140.0495 427872.3 139
141.0573 123660.8 40
141.0697 20145.4 6
142.0652 248965.1 81
143.0604 522485 170
143.073 70834.4 23
144.0808 10605.9 3
145.0647 35311.7 11
146.0712 72084.1 23
147.0792 112359.9 36
148.0871 21439.5 7
152.0622 185222.5 60
153.0698 67134.4 21
154.0651 111762.5 36
155.0606 72510 23
155.0728 27118.6 8
156.0685 43291.4 14
156.0808 64501.7 21
157.0761 65596.5 21
157.0886 16772.6 5
158.0839 24763.1 8
159.0917 34539.1 11
163.0541 20257.8 6
164.0495 51806.7 16
165.0573 60131.8 19
165.07 11830.5 3
166.0653 99373.3 32
167.0608 74685.8 24
167.073 152964.3 49
168.0682 384560.7 125
169.0642 73705.3 24
169.0759 47403.6 15
170.0963 10071.9 3
178.0651 92408.9 30
179.0606 39134.2 12
179.073 180320.8 58
180.0807 240817.9 78
181.076 593023.7 193
182.084 406560.1 132
183.0792 73422.5 23
183.0917 140223.4 45
184.0868 66907.6 21
190.0649 53942.4 17
191.0605 56438 18
191.0727 28400.4 9
192.0682 331039.6 108
193.0762 32175.7 10
194.0714 29620.5 9
194.0838 15367.3 5
195.0918 126053.9 41
196.0868 10664.4 3
196.0994 30659.2 10
197.0955 12053.8 3
197.1072 10531.1 3
205.0761 970934.6 317
206.0839 547256.9 178
207.0792 84507.4 27
207.0917 122526.5 40
208.0871 362063.2 118
208.0986 21901 7
209.0949 142335.6 46
221.0949 92208.7 30
222.1027 201071.7 65
223.1107 39491.3 12
224.1183 76306.2 24
//
