ACCESSION: MSBNK-LCSB-LU111405
RECORD_TITLE: Mepanipyrim; 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 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 9332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9331
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.957 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 69164623.0625
MS$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$SPLASH: splash10-0a4i-5920000000-7100e09a321e74b8dec1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.63
53.0386 C4H5+ 1 53.0386 0.4
54.0338 C3H4N+ 1 54.0338 -0.6
55.0542 C4H7+ 1 55.0542 -0.28
56.0495 C3H6N+ 1 56.0495 -0.33
63.0229 C5H3+ 1 63.0229 -0.38
65.0385 C5H5+ 1 65.0386 -0.5
66.0338 C4H4N+ 1 66.0338 -0.51
67.029 C3H3N2+ 1 67.0291 -0.63
67.0416 C4H5N+ 1 67.0417 -0.33
67.0542 C5H7+ 1 67.0542 -0.48
68.0495 C4H6N+ 1 68.0495 -0.37
70.0651 C4H8N+ 1 70.0651 0.01
77.0385 C6H5+ 1 77.0386 -0.65
78.0338 C5H4N+ 1 78.0338 -0.73
78.0464 C6H6+ 1 78.0464 0.21
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.46
81.0447 C4H5N2+ 1 81.0447 -0.34
81.0572 C5H7N+ 1 81.0573 -1.03
81.0698 C6H9+ 1 81.0699 -1.44
82.0527 C4H6N2+ 1 82.0525 1.64
82.0651 C5H8N+ 1 82.0651 -0.06
89.0386 C7H5+ 1 89.0386 -0.28
90.0338 C6H4N+ 1 90.0338 0.19
91.029 C5H3N2+ 1 91.0291 -0.35
91.0417 C6H5N+ 1 91.0417 0.88
91.0542 C7H7+ 1 91.0542 0.01
92.0495 C6H6N+ 1 92.0495 -0.28
93.0447 C5H5N2+ 1 93.0447 -0.06
93.0574 C6H7N+ 1 93.0573 0.57
94.0413 C4H4N3+ 1 94.04 13.62
94.0651 C6H8N+ 1 94.0651 0.18
95.0491 C4H5N3+ 1 95.0478 14.07
103.0416 C7H5N+ 1 103.0417 -0.74
103.0543 C8H7+ 1 103.0542 1.16
104.0495 C7H6N+ 1 104.0495 -0.18
105.0448 C6H5N2+ 1 105.0447 0.25
105.0572 C7H7N+ 1 105.0573 -0.86
106.0651 C7H8N+ 1 106.0651 -0.09
107.0603 C6H7N2+ 1 107.0604 -0.45
107.0729 C7H9N+ 1 107.073 -0.12
109.0649 C5H7N3+ 1 109.0634 13.31
114.0338 C8H4N+ 1 114.0338 -0.18
115.0542 C9H7+ 1 115.0542 -0.03
116.0496 C8H6N+ 1 116.0495 0.69
117.0573 C8H7N+ 1 117.0573 0.34
118.0526 C7H6N2+ 1 118.0525 0.46
118.0651 C8H8N+ 1 118.0651 -0.46
119.0604 C7H7N2+ 1 119.0604 0.31
120.0682 C7H8N2+ 1 120.0682 -0.23
121.076 C7H9N2+ 1 121.076 0.06
128.0493 C9H6N+ 1 128.0495 -1.04
128.0622 C10H8+ 1 128.0621 1.09
129.0448 C8H5N2+ 1 129.0447 0.2
129.0576 C9H7N+ 1 129.0573 2.66
129.0699 C10H9+ 1 129.0699 0.16
130.0401 C7H4N3+ 1 130.04 0.83
130.0524 C8H6N2+ 1 130.0525 -1.18
130.0652 C9H8N+ 1 130.0651 0.56
131.0604 C8H7N2+ 1 131.0604 0.13
132.0683 C8H8N2+ 1 132.0682 0.39
132.0804 C9H10N+ 1 132.0808 -3.1
133.0885 C9H11N+ 1 133.0886 -0.53
139.0542 C11H7+ 1 139.0542 -0.39
140.0494 C10H6N+ 1 140.0495 -0.56
141.0574 C10H7N+ 1 141.0573 0.65
142.0652 C10H8N+ 1 142.0651 0.35
143.0604 C9H7N2+ 1 143.0604 0.07
143.073 C10H9N+ 1 143.073 0.15
144.0678 C9H8N2+ 1 144.0682 -2.67
144.0805 C10H10N+ 1 144.0808 -2.16
145.0649 C8H7N3+ 1 145.0634 10.12
145.0761 C9H9N2+ 1 145.076 0.32
146.0712 C8H8N3+ 1 146.0713 -0.27
147.0791 C8H9N3+ 1 147.0791 -0.24
148.0868 C8H10N3+ 1 148.0869 -0.84
148.1119 C10H14N+ 1 148.1121 -1.39
152.0621 C12H8+ 1 152.0621 0.01
153.0698 C12H9+ 1 153.0699 -0.57
154.065 C11H8N+ 1 154.0651 -0.92
155.0604 C10H7N2+ 1 155.0604 0.12
155.0727 C11H9N+ 1 155.073 -1.67
156.0683 C10H8N2+ 1 156.0682 0.82
156.0808 C11H10N+ 1 156.0808 0.12
157.0762 C10H9N2+ 1 157.076 1.23
157.0886 C11H11N+ 1 157.0886 -0.15
158.0838 C10H10N2+ 1 158.0838 -0.2
159.0916 C10H11N2+ 1 159.0917 -0.47
163.0541 C13H7+ 1 163.0542 -0.7
164.0499 C12H6N+ 1 164.0495 2.59
165.0573 C12H7N+ 1 165.0573 -0.09
165.0703 C13H9+ 1 165.0699 2.49
166.0652 C12H8N+ 1 166.0651 0.39
167.0605 C11H7N2+ 1 167.0604 0.61
167.0729 C12H9N+ 1 167.073 -0.05
168.0682 C11H8N2+ 1 168.0682 0.08
169.0643 C10H7N3+ 1 169.0634 4.99
169.0759 C11H9N2+ 1 169.076 -0.54
170.0962 C12H12N+ 1 170.0964 -1.07
178.0651 C13H8N+ 1 178.0651 -0.12
179.0603 C12H7N2+ 1 179.0604 -0.51
179.073 C13H9N+ 1 179.073 0.07
180.0807 C13H10N+ 1 180.0808 -0.25
181.076 C12H9N2+ 1 181.076 -0.3
181.0887 C13H11N+ 1 181.0886 0.28
182.0839 C12H10N2+ 1 182.0838 0.4
183.0791 C11H9N3+ 1 183.0791 0.1
183.0916 C12H11N2+ 1 183.0917 -0.17
184.087 C11H10N3+ 1 184.0869 0.28
184.0993 C12H12N2+ 1 184.0995 -1.23
190.0649 C14H8N+ 1 190.0651 -1.17
191.0606 C13H7N2+ 1 191.0604 1.11
191.0726 C14H9N+ 1 191.073 -1.78
192.0682 C13H8N2+ 1 192.0682 -0.14
193.076 C13H9N2+ 1 193.076 -0.28
194.0715 C12H8N3+ 1 194.0713 1.1
194.0835 C13H10N2+ 1 194.0838 -1.59
195.0917 C13H11N2+ 1 195.0917 0.16
196.0857 C12H10N3+ 1 196.0869 -6.34
196.0896 C12H10N3+ 1 196.0869 13.74
196.0995 C13H12N2+ 1 196.0995 0.11
197.0954 C12H11N3+ 1 197.0947 3.09
197.1072 C13H13N2+ 1 197.1073 -0.8
198.102 C12H12N3+ 1 198.1026 -3.15
205.0761 C14H9N2+ 1 205.076 0.24
206.0838 C14H10N2+ 1 206.0838 -0.11
207.0796 C13H9N3+ 1 207.0791 2.44
207.0916 C14H11N2+ 1 207.0917 -0.15
208.0871 C13H10N3+ 1 208.0869 0.91
208.0991 C14H12N2+ 1 208.0995 -1.81
209.0948 C13H11N3+ 1 209.0947 0.06
221.0944 C14H11N3+ 1 221.0947 -1.53
222.1025 C14H12N3+ 1 222.1026 -0.26
223.1104 C14H13N3+ 1 223.1104 0.04
224.1182 C14H14N3+ 1 224.1182 -0.2
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
51.023 19273.3 4
53.0386 524185.3 116
54.0338 53876.9 11
55.0542 15330 3
56.0495 24348.2 5
63.0229 278255.8 61
65.0385 661991.4 146
66.0338 1053931.8 233
67.029 409140.1 90
67.0416 96894.3 21
67.0542 148621.2 32
68.0495 64334.7 14
70.0651 12529.5 2
77.0385 670694.3 148
78.0338 60386.7 13
78.0464 134743 29
79.0542 2253895 499
80.0494 704091.9 155
81.0447 12106 2
81.0572 91375.9 20
81.0698 12038 2
82.0527 16985.8 3
82.0651 115308.9 25
89.0386 142833.1 31
90.0338 661365.1 146
91.029 27289.8 6
91.0417 71517.8 15
91.0542 192983.2 42
92.0495 307503.5 68
93.0447 39916 8
93.0574 338236.8 74
94.0413 55575.1 12
94.0651 1103072.5 244
95.0491 1984929 439
103.0416 27094.8 6
103.0543 19848.7 4
104.0495 1968724 436
105.0448 832608.9 184
105.0572 58708.6 13
106.0651 4510811 999
107.0603 344085.2 76
107.0729 117408 26
109.0649 24270.9 5
114.0338 27370.5 6
115.0542 516695.5 114
116.0496 169229.2 37
117.0573 110194.5 24
118.0526 65156.7 14
118.0651 380320.1 84
119.0604 869202.9 192
120.0682 19696.1 4
121.076 740761 164
128.0493 58669.9 12
128.0622 46654.7 10
129.0448 41729.2 9
129.0576 16578 3
129.0699 119257.9 26
130.0401 49048 10
130.0524 31043.4 6
130.0652 85746.2 18
131.0604 934024.4 206
132.0683 258334.2 57
132.0804 60666.1 13
133.0885 90520.3 20
139.0542 103984 23
140.0494 323575 71
141.0574 59357.5 13
142.0652 545265.7 120
143.0604 857594.9 189
143.073 93354.6 20
144.0678 15704.5 3
144.0805 15333.9 3
145.0649 16610.2 3
145.0761 14881.6 3
146.0712 88149.3 19
147.0791 239001.7 52
148.0868 29966 6
148.1119 30739 6
152.0621 95247.4 21
153.0698 104660.7 23
154.065 83237.3 18
155.0604 62921.6 13
155.0727 25659.5 5
156.0683 30560.8 6
156.0808 108490.8 24
157.0762 78605.1 17
157.0886 28389.2 6
158.0838 24646 5
159.0916 93750.7 20
163.0541 21096.1 4
164.0499 22881.6 5
165.0573 28670 6
165.0703 11585.9 2
166.0652 184734.6 40
167.0605 92661.5 20
167.0729 184533.1 40
168.0682 590099.3 130
169.0643 54150 11
169.0759 77062.6 17
170.0962 22438.6 4
178.0651 38461.2 8
179.0603 26246.2 5
179.073 133589.7 29
180.0807 422178.2 93
181.076 439887.4 97
181.0887 67632.6 14
182.0839 823008.1 182
183.0791 94313.5 20
183.0916 355837 78
184.087 265234.4 58
184.0993 22313 4
190.0649 66225.4 14
191.0606 21818.6 4
191.0726 36166 8
192.0682 471649.8 104
193.076 28200.9 6
194.0715 34629.3 7
194.0835 34556.5 7
195.0917 151702.7 33
196.0857 11888.6 2
196.0896 10742.8 2
196.0995 81698.9 18
197.0954 22331.7 4
197.1072 68441.5 15
198.102 13024.5 2
205.0761 722890.8 160
206.0838 1097959 243
207.0796 40894.4 9
207.0916 499872.3 110
208.0871 557500.2 123
208.0991 77632.4 17
209.0948 611774.4 135
221.0944 51953.9 11
222.1025 421282.4 93
223.1104 161384.9 35
224.1182 1070252.8 237
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